REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3dv0_1_C DATA FIRST_RESID 4 DATA SEQUENCE TFQFPFAEQL EKVAEQFPTF QILNEEGEVV NEEAMPELSD EQLKELMRRM DATA SEQUENCE VYTRILDQRS ISLNRQGRLG FYAPTAGQEA SQIASHFALE KEDFILPGYR DATA SEQUENCE DVPQIIWHGL PLYQAFLFSR GHFHGNQIPE GVNVLPPQII IGAQYIQAAG DATA SEQUENCE VALGLKMRGK KAVAITYTGD GGTSQGDFYE GINFAGAFKA PAIFVVQNNR DATA SEQUENCE FAISTPVEKQ TVAKTLAQKA VAAGIPGIQV DGMDPLAVYA AVKAARERAI DATA SEQUENCE NGEGPTLIET LCFRYGPHTX XXXXXXXXXX XXXENEWAKK DPLVRFRKFL DATA SEQUENCE EAKGLWSEEE ENNVIEQAKE EIKEAIKKAD ETPKQKVTDL ISIMFEELPF DATA SEQUENCE NLKEQYEIYK EKESK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.779 174.700 0.131 0.000 1.109 4 T CA 0.000 62.156 62.100 0.094 0.000 1.349 4 T CB 0.000 68.915 68.868 0.078 0.000 0.612 5 F N 3.033 122.974 119.950 -0.015 0.000 2.371 5 F HA 0.735 5.286 4.527 0.041 0.000 0.329 5 F C 0.125 175.894 175.800 -0.051 0.000 1.107 5 F CA -0.509 57.448 58.000 -0.071 0.000 1.137 5 F CB 1.390 40.315 39.000 -0.126 0.000 1.214 5 F HN 0.663 nan 8.300 nan 0.000 0.536 6 Q N 4.431 123.576 119.800 -1.091 0.000 2.323 6 Q HA 0.384 4.756 4.340 0.055 0.000 0.271 6 Q C -1.782 173.492 176.000 -1.211 0.000 1.048 6 Q CA -0.710 54.618 55.803 -0.791 0.000 0.792 6 Q CB 1.413 29.909 28.738 -0.404 0.000 1.280 6 Q HN 0.591 nan 8.270 nan 0.000 0.441 7 F N 3.630 122.980 119.950 -1.000 0.000 2.371 7 F HA 0.353 4.895 4.527 0.026 0.000 0.329 7 F C -1.478 173.806 175.800 -0.859 0.000 1.107 7 F CA -2.060 55.346 58.000 -0.990 0.000 1.137 7 F CB 0.703 38.918 39.000 -1.309 0.000 1.214 7 F HN 0.433 nan 8.300 nan 0.000 0.536 8 P HA 0.069 nan 4.420 nan 0.000 0.225 8 P C 0.393 177.680 177.300 -0.021 0.000 1.813 8 P CA 0.192 63.195 63.100 -0.161 0.000 1.013 8 P CB -0.437 31.218 31.700 -0.075 0.000 1.961 9 F N 1.431 121.412 119.950 0.053 0.000 2.186 9 F HA -0.050 4.503 4.527 0.043 0.000 0.299 9 F C 2.570 178.381 175.800 0.019 0.000 1.090 9 F CA 1.090 59.109 58.000 0.033 0.000 1.307 9 F CB -1.557 37.451 39.000 0.013 0.000 1.019 9 F HN 0.199 nan 8.300 nan 0.000 0.489 10 A N -0.545 122.395 122.820 0.199 0.000 1.968 10 A HA -0.171 4.182 4.320 0.055 0.000 0.217 10 A C 2.217 179.853 177.584 0.086 0.000 1.169 10 A CA 1.515 53.621 52.037 0.115 0.000 0.638 10 A CB -0.755 18.291 19.000 0.077 0.000 0.812 10 A HN 0.414 nan 8.150 nan 0.000 0.446 11 E N -0.464 119.780 120.200 0.074 0.000 2.072 11 E HA -0.250 4.133 4.350 0.055 0.000 0.191 11 E C 2.188 178.833 176.600 0.075 0.000 0.985 11 E CA 1.209 57.643 56.400 0.057 0.000 0.801 11 E CB -0.176 29.545 29.700 0.035 0.000 0.750 11 E HN 0.748 nan 8.360 nan 0.000 0.452 12 Q N 0.018 119.880 119.800 0.103 0.000 2.061 12 Q HA -0.210 4.163 4.340 0.055 0.000 0.204 12 Q C 2.209 178.269 176.000 0.100 0.000 0.984 12 Q CA 1.325 57.196 55.803 0.113 0.000 0.846 12 Q CB -0.000 28.834 28.738 0.160 0.000 0.902 12 Q HN 0.252 nan 8.270 nan 0.000 0.421 13 L N 1.081 122.362 121.223 0.097 0.000 2.012 13 L HA -0.195 4.178 4.340 0.055 0.000 0.210 13 L C 2.102 179.018 176.870 0.075 0.000 1.073 13 L CA 1.892 56.777 54.840 0.075 0.000 0.748 13 L CB -0.694 41.400 42.059 0.059 0.000 0.891 13 L HN 0.274 nan 8.230 nan 0.000 0.431 14 E N -1.145 119.097 120.200 0.070 0.000 2.028 14 E HA -0.176 4.207 4.350 0.055 0.000 0.190 14 E C 2.141 178.784 176.600 0.072 0.000 0.984 14 E CA 0.699 57.138 56.400 0.064 0.000 0.800 14 E CB -0.104 29.626 29.700 0.051 0.000 0.758 14 E HN 0.214 nan 8.360 nan 0.000 0.448 15 K N 0.821 121.261 120.400 0.066 0.000 2.044 15 K HA -0.151 4.202 4.320 0.055 0.000 0.210 15 K C 2.282 178.929 176.600 0.078 0.000 1.049 15 K CA 0.952 57.275 56.287 0.060 0.000 0.927 15 K CB -0.777 31.754 32.500 0.052 0.000 0.713 15 K HN 0.063 nan 8.250 nan 0.000 0.443 16 V N 1.439 121.418 119.914 0.109 0.000 2.261 16 V HA -0.243 3.910 4.120 0.055 0.000 0.246 16 V C 2.498 178.754 176.094 0.270 0.000 1.047 16 V CA 2.026 64.428 62.300 0.171 0.000 1.015 16 V CB -0.921 31.009 31.823 0.178 0.000 0.642 16 V HN 0.319 nan 8.190 nan 0.000 0.446 17 A N -0.344 122.612 122.820 0.227 0.000 1.978 17 A HA -0.304 4.048 4.320 0.055 0.000 0.220 17 A C 2.268 180.004 177.584 0.254 0.000 1.170 17 A CA 2.033 54.233 52.037 0.271 0.000 0.636 17 A CB -0.617 18.469 19.000 0.143 0.000 0.810 17 A HN 0.669 nan 8.150 nan 0.000 0.448 18 E N -0.574 119.707 120.200 0.136 0.000 2.267 18 E HA -0.221 4.162 4.350 0.055 0.000 0.197 18 E C 1.318 177.922 176.600 0.007 0.000 0.998 18 E CA 0.970 57.412 56.400 0.071 0.000 0.830 18 E CB -0.059 29.665 29.700 0.041 0.000 0.751 18 E HN 0.537 nan 8.360 nan 0.000 0.491 19 Q N -0.663 119.097 119.800 -0.067 0.000 2.482 19 Q HA -0.021 4.352 4.340 0.055 0.000 0.209 19 Q C -0.394 175.160 176.000 -0.744 0.000 0.961 19 Q CA 0.564 56.127 55.803 -0.400 0.000 0.945 19 Q CB 0.188 28.596 28.738 -0.550 0.000 1.012 19 Q HN 0.273 nan 8.270 nan 0.000 0.515 20 F N 1.174 121.147 119.950 0.038 0.000 2.577 20 F HA 0.297 4.854 4.527 0.049 0.000 0.342 20 F C -1.996 173.837 175.800 0.055 0.000 1.479 20 F CA -2.186 55.841 58.000 0.045 0.000 1.110 20 F CB 0.924 39.953 39.000 0.048 0.000 1.306 20 F HN -0.129 nan 8.300 nan 0.000 0.554 21 P HA 0.097 nan 4.420 nan 0.000 0.274 21 P C -0.107 177.284 177.300 0.153 0.000 1.231 21 P CA -0.117 63.056 63.100 0.122 0.000 0.790 21 P CB 1.084 32.831 31.700 0.078 0.000 0.951 22 T N 3.054 117.686 114.554 0.131 0.000 2.751 22 T HA 0.097 4.480 4.350 0.055 0.000 0.290 22 T C 0.071 174.870 174.700 0.165 0.000 0.919 22 T CA 0.226 62.410 62.100 0.140 0.000 1.136 22 T CB -0.846 68.072 68.868 0.084 0.000 0.875 22 T HN 0.217 nan 8.240 nan 0.000 0.532 23 F N 4.440 124.419 119.950 0.048 0.000 2.467 23 F HA 0.366 4.926 4.527 0.056 0.000 0.362 23 F C 0.297 176.114 175.800 0.028 0.000 1.090 23 F CA -0.497 57.524 58.000 0.036 0.000 1.202 23 F CB 0.415 39.440 39.000 0.042 0.000 1.113 23 F HN 0.510 nan 8.300 nan 0.000 0.541 24 Q N 5.674 125.127 119.800 -0.578 0.000 2.456 24 Q HA 0.495 4.868 4.340 0.055 0.000 0.284 24 Q C -0.917 174.726 176.000 -0.596 0.000 1.061 24 Q CA -0.631 54.869 55.803 -0.506 0.000 0.799 24 Q CB 2.059 30.665 28.738 -0.220 0.000 1.445 24 Q HN 0.859 nan 8.270 nan 0.000 0.411 25 I N 0.826 121.144 120.570 -0.419 0.000 4.399 25 I HA 0.207 4.410 4.170 0.055 0.000 0.301 25 I C -0.237 175.754 176.117 -0.210 0.000 1.198 25 I CA -0.012 61.104 61.300 -0.307 0.000 1.315 25 I CB 1.021 38.851 38.000 -0.283 0.000 1.452 25 I HN 0.389 nan 8.210 nan 0.000 0.457 26 L N 2.778 123.881 121.223 -0.201 0.000 2.325 26 L HA 0.324 4.697 4.340 0.055 0.000 0.281 26 L C -0.707 176.099 176.870 -0.106 0.000 1.004 26 L CA -0.633 54.107 54.840 -0.166 0.000 0.823 26 L CB 1.495 43.430 42.059 -0.207 0.000 1.236 26 L HN 0.271 nan 8.230 nan 0.000 0.415 27 N N 1.213 119.868 118.700 -0.074 0.000 2.448 27 N HA 0.127 4.900 4.740 0.055 0.000 0.274 27 N C 0.561 176.052 175.510 -0.032 0.000 1.239 27 N CA -0.669 52.347 53.050 -0.056 0.000 0.982 27 N CB 0.436 38.894 38.487 -0.049 0.000 1.199 27 N HN 0.473 nan 8.380 nan 0.000 0.576 28 E N -0.794 119.387 120.200 -0.032 0.000 2.169 28 E HA -0.260 4.122 4.350 0.055 0.000 0.202 28 E C 0.456 177.060 176.600 0.006 0.000 1.016 28 E CA 1.670 58.062 56.400 -0.014 0.000 0.817 28 E CB -0.167 29.514 29.700 -0.031 0.000 0.736 28 E HN 0.611 nan 8.360 nan 0.000 0.462 29 E N -0.932 119.271 120.200 0.004 0.000 2.489 29 E HA 0.091 4.473 4.350 0.055 0.000 0.193 29 E C 0.786 177.407 176.600 0.035 0.000 1.057 29 E CA 0.557 56.968 56.400 0.018 0.000 0.866 29 E CB 0.649 30.356 29.700 0.012 0.000 0.916 29 E HN 0.376 nan 8.360 nan 0.000 0.500 30 G N 1.141 109.963 108.800 0.036 0.000 2.149 30 G HA2 -0.305 3.688 3.960 0.055 0.000 0.235 30 G HA3 -0.305 3.688 3.960 0.055 0.000 0.235 30 G C -0.350 174.606 174.900 0.093 0.000 1.018 30 G CA -0.055 45.087 45.100 0.071 0.000 0.728 30 G HN 0.298 nan 8.290 nan 0.000 0.508 31 E N 0.008 120.232 120.200 0.040 0.000 2.174 31 E HA 0.461 4.843 4.350 0.055 0.000 0.282 31 E C 0.557 177.163 176.600 0.010 0.000 0.992 31 E CA -0.895 55.530 56.400 0.042 0.000 0.803 31 E CB 2.187 31.898 29.700 0.019 0.000 1.090 31 E HN 0.122 nan 8.360 nan 0.000 0.396 32 V N 3.630 123.566 119.914 0.038 0.000 2.585 32 V HA -0.049 4.104 4.120 0.055 0.000 0.296 32 V C 1.123 177.208 176.094 -0.015 0.000 1.035 32 V CA 0.338 62.636 62.300 -0.004 0.000 1.084 32 V CB 0.830 32.685 31.823 0.053 0.000 0.953 32 V HN 0.706 nan 8.190 nan 0.000 0.483 33 V N 0.313 120.198 119.914 -0.047 0.000 3.451 33 V HA 0.441 4.594 4.120 0.055 0.000 0.288 33 V C 0.639 176.709 176.094 -0.040 0.000 1.502 33 V CA 0.122 62.398 62.300 -0.041 0.000 1.026 33 V CB 0.319 32.110 31.823 -0.054 0.000 0.840 33 V HN 0.737 nan 8.190 nan 0.000 0.437 34 N N 1.298 119.966 118.700 -0.053 0.000 2.791 34 N HA 0.277 5.050 4.740 0.055 0.000 0.265 34 N C 0.679 176.194 175.510 0.008 0.000 1.580 34 N CA 0.097 53.130 53.050 -0.028 0.000 0.809 34 N CB 1.355 39.790 38.487 -0.086 0.000 1.178 34 N HN 0.430 nan 8.380 nan 0.000 0.499 35 E N 0.491 120.704 120.200 0.022 0.000 2.065 35 E HA -0.263 4.120 4.350 0.055 0.000 0.201 35 E C 1.646 178.280 176.600 0.057 0.000 1.016 35 E CA 1.713 58.137 56.400 0.040 0.000 0.818 35 E CB 0.110 29.833 29.700 0.038 0.000 0.749 35 E HN 0.575 nan 8.360 nan 0.000 0.453 36 E N 1.067 121.304 120.200 0.060 0.000 2.160 36 E HA -0.177 4.206 4.350 0.055 0.000 0.195 36 E C 1.953 178.612 176.600 0.100 0.000 0.991 36 E CA 1.457 57.900 56.400 0.071 0.000 0.810 36 E CB -0.375 29.364 29.700 0.065 0.000 0.742 36 E HN 0.282 nan 8.360 nan 0.000 0.466 37 A N 1.312 124.211 122.820 0.131 0.000 2.067 37 A HA 0.076 4.429 4.320 0.055 0.000 0.217 37 A C 1.485 179.177 177.584 0.180 0.000 1.156 37 A CA 0.346 52.509 52.037 0.210 0.000 0.683 37 A CB -0.498 18.721 19.000 0.366 0.000 0.808 37 A HN 0.269 nan 8.150 nan 0.000 0.455 38 M N 2.500 122.170 119.600 0.116 0.000 2.563 38 M HA 0.013 4.525 4.480 0.055 0.000 0.423 38 M C -1.982 174.401 176.300 0.139 0.000 1.706 38 M CA -1.572 53.790 55.300 0.105 0.000 1.001 38 M CB -0.319 32.334 32.600 0.089 0.000 2.123 38 M HN 0.164 nan 8.290 nan 0.000 0.494 39 P HA 0.028 nan 4.420 nan 0.000 0.270 39 P C -1.169 176.229 177.300 0.163 0.000 1.223 39 P CA -0.098 63.138 63.100 0.227 0.000 0.785 39 P CB 0.421 32.346 31.700 0.375 0.000 0.923 40 E N 1.666 121.967 120.200 0.168 0.000 1.963 40 E HA 0.358 4.741 4.350 0.055 0.000 0.274 40 E C -0.964 175.694 176.600 0.097 0.000 1.061 40 E CA -0.326 56.145 56.400 0.118 0.000 0.847 40 E CB -0.333 29.429 29.700 0.104 0.000 1.083 40 E HN 0.341 nan 8.360 nan 0.000 0.402 41 L N 3.201 124.463 121.223 0.065 0.000 2.386 41 L HA 0.408 4.781 4.340 0.055 0.000 0.271 41 L C 0.181 177.088 176.870 0.061 0.000 0.993 41 L CA -1.025 53.838 54.840 0.038 0.000 0.819 41 L CB 2.076 44.115 42.059 -0.033 0.000 1.294 41 L HN 0.494 nan 8.230 nan 0.000 0.414 42 S N -0.457 115.281 115.700 0.062 0.000 2.624 42 S HA 0.138 4.641 4.470 0.055 0.000 0.263 42 S C 0.500 175.136 174.600 0.060 0.000 1.287 42 S CA -0.638 57.596 58.200 0.056 0.000 0.990 42 S CB 1.106 64.338 63.200 0.054 0.000 0.950 42 S HN 0.614 nan 8.310 nan 0.000 0.561 43 D N 0.710 121.136 120.400 0.042 0.000 2.123 43 D HA -0.117 4.556 4.640 0.055 0.000 0.196 43 D C 1.750 178.088 176.300 0.064 0.000 0.992 43 D CA 1.567 55.588 54.000 0.035 0.000 0.833 43 D CB -0.358 40.452 40.800 0.015 0.000 0.954 43 D HN 0.759 nan 8.370 nan 0.000 0.455 44 E N 1.022 121.264 120.200 0.070 0.000 2.110 44 E HA -0.153 4.230 4.350 0.055 0.000 0.193 44 E C 2.008 178.683 176.600 0.126 0.000 0.988 44 E CA 1.101 57.555 56.400 0.091 0.000 0.804 44 E CB -0.104 29.642 29.700 0.077 0.000 0.745 44 E HN 0.333 nan 8.360 nan 0.000 0.458 45 Q N -0.430 119.452 119.800 0.137 0.000 2.079 45 Q HA -0.068 4.305 4.340 0.055 0.000 0.200 45 Q C 2.341 178.440 176.000 0.165 0.000 0.974 45 Q CA 1.276 57.214 55.803 0.224 0.000 0.840 45 Q CB -0.089 28.775 28.738 0.209 0.000 0.898 45 Q HN 0.330 nan 8.270 nan 0.000 0.430 46 L N 0.537 121.832 121.223 0.121 0.000 2.083 46 L HA -0.195 4.178 4.340 0.055 0.000 0.209 46 L C 2.213 179.160 176.870 0.129 0.000 1.083 46 L CA 1.202 56.129 54.840 0.144 0.000 0.752 46 L CB -0.314 41.832 42.059 0.145 0.000 0.899 46 L HN 0.141 nan 8.230 nan 0.000 0.433 47 K N -0.196 120.277 120.400 0.122 0.000 2.097 47 K HA -0.208 4.145 4.320 0.055 0.000 0.205 47 K C 2.047 178.726 176.600 0.133 0.000 1.050 47 K CA 1.219 57.617 56.287 0.185 0.000 0.938 47 K CB -0.029 32.610 32.500 0.232 0.000 0.718 47 K HN 0.087 nan 8.250 nan 0.000 0.442 48 E N 1.453 121.697 120.200 0.074 0.000 2.072 48 E HA -0.172 4.211 4.350 0.055 0.000 0.191 48 E C 1.793 178.239 176.600 -0.257 0.000 0.985 48 E CA 0.744 57.154 56.400 0.017 0.000 0.801 48 E CB -0.179 29.623 29.700 0.170 0.000 0.750 48 E HN 0.109 nan 8.360 nan 0.000 0.452 49 L N -0.007 120.903 121.223 -0.522 0.000 2.046 49 L HA -0.066 4.307 4.340 0.055 0.000 0.208 49 L C 2.265 178.835 176.870 -0.500 0.000 1.077 49 L CA 2.153 56.465 54.840 -0.880 0.000 0.747 49 L CB -0.784 40.702 42.059 -0.956 0.000 0.896 49 L HN 0.337 nan 8.230 nan 0.000 0.432 50 M N -0.519 118.943 119.600 -0.231 0.000 2.099 50 M HA -0.140 4.373 4.480 0.055 0.000 0.262 50 M C 2.369 178.536 176.300 -0.222 0.000 1.067 50 M CA 1.653 56.800 55.300 -0.254 0.000 1.124 50 M CB -0.461 31.851 32.600 -0.479 0.000 1.353 50 M HN 0.154 nan 8.290 nan 0.000 0.410 51 R N -0.414 120.049 120.500 -0.061 0.000 2.113 51 R HA -0.194 4.179 4.340 0.055 0.000 0.244 51 R C 2.313 178.641 176.300 0.046 0.000 1.142 51 R CA 2.229 58.408 56.100 0.131 0.000 0.953 51 R CB -0.532 29.878 30.300 0.183 0.000 0.860 51 R HN 0.480 nan 8.270 nan 0.000 0.438 52 R N 0.022 120.385 120.500 -0.228 0.000 2.081 52 R HA -0.050 4.323 4.340 0.055 0.000 0.235 52 R C 2.404 178.627 176.300 -0.128 0.000 1.131 52 R CA 1.471 57.291 56.100 -0.466 0.000 0.960 52 R CB -0.213 29.421 30.300 -1.110 0.000 0.856 52 R HN 0.259 nan 8.270 nan 0.000 0.436 53 M N 0.079 119.578 119.600 -0.168 0.000 2.132 53 M HA -0.129 4.384 4.480 0.055 0.000 0.263 53 M C 2.304 178.645 176.300 0.068 0.000 1.065 53 M CA 1.328 56.587 55.300 -0.070 0.000 1.122 53 M CB -0.193 32.300 32.600 -0.179 0.000 1.365 53 M HN -0.005 nan 8.290 nan 0.000 0.411 54 V N -0.588 119.376 119.914 0.083 0.000 2.358 54 V HA -0.276 3.877 4.120 0.055 0.000 0.246 54 V C 2.183 178.420 176.094 0.238 0.000 1.047 54 V CA 1.764 64.157 62.300 0.155 0.000 1.035 54 V CB -0.859 31.083 31.823 0.197 0.000 0.658 54 V HN 0.388 nan 8.190 nan 0.000 0.452 55 Y N 1.542 121.948 120.300 0.176 0.000 2.224 55 Y HA -0.233 4.349 4.550 0.055 0.000 0.289 55 Y C 2.609 178.655 175.900 0.244 0.000 1.146 55 Y CA 2.140 60.387 58.100 0.246 0.000 1.182 55 Y CB -0.635 38.061 38.460 0.392 0.000 0.983 55 Y HN 0.247 nan 8.280 nan 0.000 0.524 56 T N 0.172 115.063 114.554 0.563 0.000 2.867 56 T HA -0.137 4.246 4.350 0.055 0.000 0.268 56 T C 1.847 176.691 174.700 0.240 0.000 1.057 56 T CA 1.366 63.718 62.100 0.420 0.000 1.136 56 T CB -0.199 68.884 68.868 0.359 0.000 0.874 56 T HN 0.134 nan 8.240 nan 0.000 0.466 57 R N 1.503 122.117 120.500 0.190 0.000 2.073 57 R HA 0.016 4.389 4.340 0.055 0.000 0.234 57 R C 2.104 178.471 176.300 0.112 0.000 1.134 57 R CA 1.354 57.539 56.100 0.141 0.000 0.952 57 R CB -0.905 29.475 30.300 0.133 0.000 0.850 57 R HN 0.251 nan 8.270 nan 0.000 0.433 58 I N 0.888 121.508 120.570 0.084 0.000 2.286 58 I HA -0.199 4.004 4.170 0.055 0.000 0.248 58 I C 2.110 178.232 176.117 0.008 0.000 1.115 58 I CA 0.860 62.171 61.300 0.019 0.000 1.392 58 I CB -1.148 36.820 38.000 -0.053 0.000 1.065 58 I HN 0.258 nan 8.210 nan 0.000 0.418 59 L N 1.313 122.564 121.223 0.047 0.000 2.083 59 L HA -0.217 4.156 4.340 0.055 0.000 0.209 59 L C 2.069 178.980 176.870 0.069 0.000 1.083 59 L CA 2.069 56.955 54.840 0.077 0.000 0.752 59 L CB -0.787 41.372 42.059 0.167 0.000 0.899 59 L HN 0.199 nan 8.230 nan 0.000 0.433 60 D N -1.386 119.084 120.400 0.116 0.000 2.117 60 D HA -0.221 4.452 4.640 0.055 0.000 0.198 60 D C 2.121 178.454 176.300 0.054 0.000 0.982 60 D CA 1.302 55.395 54.000 0.154 0.000 0.828 60 D CB -0.014 40.899 40.800 0.189 0.000 0.967 60 D HN 0.507 nan 8.370 nan 0.000 0.464 61 Q N -0.775 119.052 119.800 0.046 0.000 2.124 61 Q HA -0.113 4.260 4.340 0.055 0.000 0.202 61 Q C 2.193 178.168 176.000 -0.042 0.000 0.977 61 Q CA 0.929 56.742 55.803 0.016 0.000 0.850 61 Q CB 0.129 28.884 28.738 0.028 0.000 0.901 61 Q HN 0.175 nan 8.270 nan 0.000 0.429 62 R N -0.226 120.237 120.500 -0.063 0.000 2.073 62 R HA 0.033 4.406 4.340 0.055 0.000 0.229 62 R C 2.348 178.526 176.300 -0.204 0.000 1.120 62 R CA 0.913 56.949 56.100 -0.107 0.000 0.967 62 R CB -0.793 29.459 30.300 -0.080 0.000 0.862 62 R HN 0.128 nan 8.270 nan 0.000 0.436 63 S N 1.485 117.015 115.700 -0.282 0.000 2.365 63 S HA -0.101 4.402 4.470 0.055 0.000 0.225 63 S C 2.102 176.364 174.600 -0.564 0.000 1.039 63 S CA 1.226 59.073 58.200 -0.589 0.000 1.033 63 S CB -0.281 62.245 63.200 -1.123 0.000 0.887 63 S HN 0.218 nan 8.310 nan 0.000 0.447 64 I N 0.932 121.288 120.570 -0.356 0.000 2.208 64 I HA -0.212 3.991 4.170 0.055 0.000 0.245 64 I C 2.684 178.725 176.117 -0.127 0.000 1.097 64 I CA 1.204 62.422 61.300 -0.137 0.000 1.363 64 I CB -0.454 37.545 38.000 -0.001 0.000 1.051 64 I HN 0.309 nan 8.210 nan 0.000 0.413 65 S N 1.143 116.763 115.700 -0.134 0.000 2.348 65 S HA -0.143 4.360 4.470 0.055 0.000 0.221 65 S C 2.060 176.578 174.600 -0.136 0.000 1.033 65 S CA 1.353 59.487 58.200 -0.110 0.000 1.010 65 S CB -0.348 62.794 63.200 -0.097 0.000 0.891 65 S HN 0.330 nan 8.310 nan 0.000 0.442 66 L N 2.311 123.416 121.223 -0.197 0.000 2.131 66 L HA -0.108 4.265 4.340 0.055 0.000 0.210 66 L C 2.670 179.432 176.870 -0.180 0.000 1.092 66 L CA 1.425 56.137 54.840 -0.213 0.000 0.759 66 L CB -0.786 41.076 42.059 -0.329 0.000 0.903 66 L HN 0.489 nan 8.230 nan 0.000 0.435 67 N N 0.933 119.521 118.700 -0.186 0.000 2.289 67 N HA -0.189 4.584 4.740 0.055 0.000 0.184 67 N C 1.921 177.389 175.510 -0.070 0.000 1.016 67 N CA 1.200 54.179 53.050 -0.118 0.000 0.872 67 N CB 0.105 38.538 38.487 -0.091 0.000 0.973 67 N HN 0.378 nan 8.380 nan 0.000 0.433 68 R N 0.067 120.525 120.500 -0.071 0.000 2.119 68 R HA 0.035 4.408 4.340 0.055 0.000 0.222 68 R C 1.802 178.074 176.300 -0.047 0.000 1.088 68 R CA 0.847 56.919 56.100 -0.047 0.000 0.984 68 R CB -0.035 30.240 30.300 -0.042 0.000 0.884 68 R HN 0.446 nan 8.270 nan 0.000 0.447 69 Q N -0.444 119.318 119.800 -0.063 0.000 2.444 69 Q HA 0.094 4.467 4.340 0.055 0.000 0.206 69 Q C 0.890 176.858 176.000 -0.054 0.000 0.948 69 Q CA 0.579 56.348 55.803 -0.058 0.000 0.946 69 Q CB 0.698 29.394 28.738 -0.070 0.000 1.027 69 Q HN 0.538 nan 8.270 nan 0.000 0.513 70 G N 1.317 110.084 108.800 -0.055 0.000 2.179 70 G HA2 -0.331 3.662 3.960 0.055 0.000 0.260 70 G HA3 -0.331 3.662 3.960 0.055 0.000 0.260 70 G C 0.856 175.722 174.900 -0.056 0.000 0.977 70 G CA 0.283 45.356 45.100 -0.044 0.000 0.641 70 G HN 0.312 nan 8.290 nan 0.000 0.533 71 R N -0.658 119.791 120.500 -0.085 0.000 2.323 71 R HA 0.393 4.766 4.340 0.055 0.000 0.198 71 R C 0.629 176.848 176.300 -0.135 0.000 0.988 71 R CA 0.500 56.537 56.100 -0.105 0.000 1.041 71 R CB 0.074 30.294 30.300 -0.132 0.000 0.926 71 R HN 0.427 nan 8.270 nan 0.000 0.476 72 L N -1.563 119.586 121.223 -0.123 0.000 2.434 72 L HA 0.416 4.789 4.340 0.055 0.000 0.260 72 L C 0.407 177.252 176.870 -0.041 0.000 0.983 72 L CA -0.758 54.014 54.840 -0.113 0.000 0.820 72 L CB 2.223 44.159 42.059 -0.205 0.000 1.361 72 L HN 0.015 nan 8.230 nan 0.000 0.410 73 G N 0.788 109.594 108.800 0.009 0.000 3.365 73 G HA2 0.153 4.146 3.960 0.055 0.000 0.185 73 G HA3 0.153 4.146 3.960 0.055 0.000 0.185 73 G C -0.534 174.428 174.900 0.104 0.000 1.565 73 G CA -0.345 44.785 45.100 0.050 0.000 0.984 73 G HN 0.404 nan 8.290 nan 0.000 0.604 74 F N 0.851 120.797 119.950 -0.005 0.000 2.635 74 F HA 0.388 4.948 4.527 0.054 0.000 0.379 74 F C -0.745 175.144 175.800 0.148 0.000 1.094 74 F CA -0.474 57.538 58.000 0.020 0.000 1.300 74 F CB 0.103 39.070 39.000 -0.055 0.000 1.035 74 F HN 0.336 nan 8.300 nan 0.000 0.581 75 Y N 4.947 124.707 120.300 -0.901 0.000 2.436 75 Y HA 0.568 5.151 4.550 0.055 0.000 0.327 75 Y C -1.678 173.803 175.900 -0.698 0.000 1.138 75 Y CA -1.209 56.459 58.100 -0.719 0.000 1.042 75 Y CB 0.951 39.241 38.460 -0.283 0.000 1.302 75 Y HN 0.879 nan 8.280 nan 0.000 0.439 76 A N 8.034 130.012 122.820 -1.404 0.000 2.267 76 A HA 0.719 5.072 4.320 0.055 0.000 0.315 76 A C -2.895 174.021 177.584 -1.114 0.000 1.297 76 A CA -1.971 49.499 52.037 -0.946 0.000 0.865 76 A CB 0.295 19.054 19.000 -0.402 0.000 1.165 76 A HN 0.515 nan 8.150 nan 0.000 0.513 77 P HA 0.040 nan 4.420 nan 0.000 0.267 77 P C 0.931 178.089 177.300 -0.237 0.000 1.195 77 P CA 0.775 63.680 63.100 -0.326 0.000 0.773 77 P CB 0.661 32.302 31.700 -0.098 0.000 0.837 78 T N -2.224 112.282 114.554 -0.080 0.000 3.087 78 T HA 0.380 4.763 4.350 0.055 0.000 0.283 78 T C 0.597 175.262 174.700 -0.058 0.000 0.956 78 T CA -0.191 61.861 62.100 -0.080 0.000 0.894 78 T CB -0.185 68.661 68.868 -0.036 0.000 1.160 78 T HN 0.399 nan 8.240 nan 0.000 0.532 79 A N 0.794 123.603 122.820 -0.018 0.000 2.545 79 A HA 0.550 4.902 4.320 0.055 0.000 0.253 79 A C 1.695 179.121 177.584 -0.263 0.000 1.074 79 A CA 0.613 52.644 52.037 -0.010 0.000 0.760 79 A CB -1.101 17.982 19.000 0.138 0.000 1.005 79 A HN 1.610 nan 8.150 nan 0.000 0.506 80 G N 1.540 110.160 108.800 -0.300 0.000 2.238 80 G HA2 -0.220 3.773 3.960 0.055 0.000 0.217 80 G HA3 -0.220 3.773 3.960 0.055 0.000 0.217 80 G C 0.581 175.340 174.900 -0.235 0.000 0.996 80 G CA 0.443 45.203 45.100 -0.567 0.000 0.632 80 G HN 0.745 nan 8.290 nan 0.000 0.503 81 Q N 0.026 119.734 119.800 -0.152 0.000 2.220 81 Q HA 0.295 4.668 4.340 0.055 0.000 0.205 81 Q C 1.665 177.638 176.000 -0.045 0.000 0.865 81 Q CA 0.181 55.938 55.803 -0.077 0.000 0.960 81 Q CB 0.340 29.027 28.738 -0.084 0.000 1.097 81 Q HN 0.550 nan 8.270 nan 0.000 0.493 82 E N 1.606 121.781 120.200 -0.041 0.000 2.049 82 E HA -0.246 4.137 4.350 0.055 0.000 0.198 82 E C 1.925 178.487 176.600 -0.063 0.000 1.007 82 E CA 1.806 58.185 56.400 -0.035 0.000 0.809 82 E CB -0.269 29.412 29.700 -0.032 0.000 0.749 82 E HN 0.420 nan 8.360 nan 0.000 0.450 83 A N 0.263 123.038 122.820 -0.074 0.000 1.908 83 A HA -0.236 4.116 4.320 0.055 0.000 0.218 83 A C 2.340 179.916 177.584 -0.013 0.000 1.181 83 A CA 2.054 54.037 52.037 -0.089 0.000 0.627 83 A CB -0.881 18.069 19.000 -0.083 0.000 0.818 83 A HN 0.259 nan 8.150 nan 0.000 0.445 84 S N -0.974 114.739 115.700 0.021 0.000 2.355 84 S HA -0.193 4.310 4.470 0.055 0.000 0.222 84 S C 2.194 176.852 174.600 0.096 0.000 1.031 84 S CA 1.663 59.909 58.200 0.077 0.000 0.993 84 S CB -0.321 62.926 63.200 0.078 0.000 0.859 84 S HN 0.691 nan 8.310 nan 0.000 0.453 85 Q N -0.191 119.620 119.800 0.019 0.000 2.062 85 Q HA 0.034 4.406 4.340 0.055 0.000 0.196 85 Q C 2.154 178.178 176.000 0.041 0.000 0.967 85 Q CA 1.099 56.880 55.803 -0.036 0.000 0.832 85 Q CB -0.137 28.542 28.738 -0.098 0.000 0.899 85 Q HN 0.485 nan 8.270 nan 0.000 0.442 86 I N 0.619 121.199 120.570 0.016 0.000 2.277 86 I HA -0.092 4.111 4.170 0.055 0.000 0.243 86 I C 2.325 178.469 176.117 0.046 0.000 1.094 86 I CA 1.010 62.302 61.300 -0.013 0.000 1.393 86 I CB -1.546 36.360 38.000 -0.156 0.000 1.078 86 I HN 0.067 nan 8.210 nan 0.000 0.417 87 A N 1.242 124.065 122.820 0.004 0.000 1.930 87 A HA -0.169 4.183 4.320 0.055 0.000 0.217 87 A C 2.541 180.266 177.584 0.234 0.000 1.175 87 A CA 2.117 54.197 52.037 0.072 0.000 0.627 87 A CB -0.741 18.249 19.000 -0.018 0.000 0.815 87 A HN 0.550 nan 8.150 nan 0.000 0.443 88 S N -0.830 114.987 115.700 0.195 0.000 2.383 88 S HA -0.233 4.270 4.470 0.055 0.000 0.227 88 S C 1.972 176.692 174.600 0.200 0.000 1.026 88 S CA 1.278 59.590 58.200 0.187 0.000 0.981 88 S CB -0.885 62.459 63.200 0.240 0.000 0.818 88 S HN 0.749 nan 8.310 nan 0.000 0.472 89 H N 0.159 119.339 119.070 0.184 0.000 2.457 89 H HA 0.016 4.605 4.556 0.055 0.000 0.294 89 H C 1.614 177.061 175.328 0.199 0.000 1.064 89 H CA 1.167 57.315 56.048 0.166 0.000 1.330 89 H CB -0.493 29.366 29.762 0.162 0.000 1.395 89 H HN 0.484 nan 8.280 nan 0.000 0.541 90 F N 1.274 121.298 119.950 0.125 0.000 2.451 90 F HA 0.036 4.595 4.527 0.054 0.000 0.299 90 F C 2.384 178.276 175.800 0.154 0.000 1.101 90 F CA 0.949 59.030 58.000 0.135 0.000 1.436 90 F CB -0.278 38.821 39.000 0.164 0.000 1.074 90 F HN 0.261 nan 8.300 nan 0.000 0.553 91 A N -0.468 122.400 122.820 0.080 0.000 2.218 91 A HA 0.228 4.580 4.320 0.055 0.000 0.209 91 A C 0.983 178.456 177.584 -0.185 0.000 1.168 91 A CA -0.018 51.914 52.037 -0.174 0.000 0.804 91 A CB -0.502 18.272 19.000 -0.377 0.000 0.834 91 A HN 0.214 nan 8.150 nan 0.000 0.482 92 L N -0.095 121.003 121.223 -0.209 0.000 2.454 92 L HA 0.397 4.770 4.340 0.055 0.000 0.256 92 L C 0.158 176.943 176.870 -0.142 0.000 1.136 92 L CA -0.741 53.988 54.840 -0.186 0.000 0.804 92 L CB 0.459 42.380 42.059 -0.231 0.000 1.181 92 L HN 0.124 nan 8.230 nan 0.000 0.469 93 E N 0.058 120.223 120.200 -0.059 0.000 2.235 93 E HA 0.170 4.553 4.350 0.055 0.000 0.265 93 E C 0.103 176.707 176.600 0.007 0.000 0.940 93 E CA -0.592 55.780 56.400 -0.047 0.000 0.819 93 E CB 1.945 31.618 29.700 -0.046 0.000 1.206 93 E HN 0.374 nan 8.360 nan 0.000 0.409 94 K N 1.373 121.728 120.400 -0.076 0.000 2.152 94 K HA -0.193 4.160 4.320 0.055 0.000 0.206 94 K C 1.471 178.017 176.600 -0.091 0.000 1.048 94 K CA 1.915 58.092 56.287 -0.184 0.000 0.933 94 K CB 0.166 32.568 32.500 -0.162 0.000 0.721 94 K HN 0.506 nan 8.250 nan 0.000 0.447 95 E N 0.223 120.408 120.200 -0.025 0.000 2.268 95 E HA -0.112 4.271 4.350 0.055 0.000 0.195 95 E C -0.252 176.387 176.600 0.065 0.000 0.995 95 E CA 0.432 56.838 56.400 0.009 0.000 0.836 95 E CB -0.141 29.561 29.700 0.002 0.000 0.763 95 E HN 0.227 nan 8.360 nan 0.000 0.491 96 D N 0.759 121.218 120.400 0.099 0.000 2.399 96 D HA 0.078 4.751 4.640 0.055 0.000 0.241 96 D C -1.017 175.385 176.300 0.169 0.000 1.133 96 D CA 0.173 54.237 54.000 0.107 0.000 0.890 96 D CB 0.559 41.379 40.800 0.034 0.000 1.201 96 D HN -0.000 nan 8.370 nan 0.000 0.432 97 F N 1.596 121.544 119.950 -0.004 0.000 2.427 97 F HA 0.401 4.961 4.527 0.055 0.000 0.346 97 F C -0.151 175.599 175.800 -0.082 0.000 1.120 97 F CA -0.803 57.190 58.000 -0.011 0.000 1.033 97 F CB 0.645 39.625 39.000 -0.033 0.000 1.126 97 F HN 0.126 nan 8.300 nan 0.000 0.462 98 I N 6.727 127.344 120.570 0.078 0.000 2.404 98 I HA 0.302 4.504 4.170 0.055 0.000 0.293 98 I C -1.224 175.016 176.117 0.205 0.000 0.992 98 I CA -0.962 60.382 61.300 0.073 0.000 1.149 98 I CB 1.691 39.638 38.000 -0.089 0.000 1.315 98 I HN 0.316 nan 8.210 nan 0.000 0.446 99 L N 8.401 129.730 121.223 0.176 0.000 2.384 99 L HA 0.428 4.801 4.340 0.055 0.000 0.261 99 L C -2.239 174.728 176.870 0.162 0.000 1.024 99 L CA -1.352 53.586 54.840 0.163 0.000 0.899 99 L CB 0.703 42.828 42.059 0.110 0.000 1.243 99 L HN 0.334 nan 8.230 nan 0.000 0.449 100 P HA 0.262 nan 4.420 nan 0.000 0.274 100 P C -0.019 177.314 177.300 0.054 0.000 1.256 100 P CA -0.190 62.957 63.100 0.078 0.000 0.795 100 P CB 1.453 33.123 31.700 -0.049 0.000 1.038 101 G N -0.677 108.111 108.800 -0.019 0.000 2.552 101 G HA2 0.347 4.340 3.960 0.055 0.000 0.324 101 G HA3 0.347 4.340 3.960 0.055 0.000 0.324 101 G C 0.323 175.137 174.900 -0.143 0.000 1.217 101 G CA -0.699 44.350 45.100 -0.086 0.000 0.989 101 G HN 0.545 nan 8.290 nan 0.000 0.490 102 Y N -1.445 118.934 120.300 0.133 0.000 2.446 102 Y HA -0.015 4.567 4.550 0.054 0.000 0.287 102 Y C 2.172 178.169 175.900 0.161 0.000 1.159 102 Y CA 1.240 59.492 58.100 0.253 0.000 1.297 102 Y CB -0.108 38.581 38.460 0.383 0.000 0.974 102 Y HN 0.380 nan 8.280 nan 0.000 0.557 103 R N 0.407 120.709 120.500 -0.331 0.000 2.397 103 R HA 0.068 4.441 4.340 0.055 0.000 0.241 103 R C -0.181 175.975 176.300 -0.240 0.000 0.914 103 R CA 0.166 56.116 56.100 -0.251 0.000 1.071 103 R CB 0.288 30.390 30.300 -0.330 0.000 1.116 103 R HN 0.314 nan 8.270 nan 0.000 0.524 104 D N 1.152 121.405 120.400 -0.246 0.000 2.894 104 D HA 0.033 4.705 4.640 0.055 0.000 0.248 104 D C 1.130 177.296 176.300 -0.224 0.000 1.291 104 D CA 0.051 53.887 54.000 -0.274 0.000 0.840 104 D CB 1.251 41.832 40.800 -0.365 0.000 1.044 104 D HN 0.004 nan 8.370 nan 0.000 0.484 105 V N 1.228 121.034 119.914 -0.179 0.000 2.358 105 V HA -0.158 3.995 4.120 0.055 0.000 0.246 105 V C -0.561 175.426 176.094 -0.178 0.000 1.047 105 V CA 1.471 63.663 62.300 -0.180 0.000 1.035 105 V CB -1.154 30.614 31.823 -0.092 0.000 0.658 105 V HN 0.205 nan 8.190 nan 0.000 0.452 106 P HA -0.218 nan 4.420 nan 0.000 0.215 106 P C 1.721 178.959 177.300 -0.103 0.000 1.163 106 P CA 1.551 64.582 63.100 -0.115 0.000 0.894 106 P CB -0.048 31.666 31.700 0.022 0.000 0.791 107 Q N -0.504 119.237 119.800 -0.099 0.000 2.045 107 Q HA -0.177 4.196 4.340 0.055 0.000 0.206 107 Q C 2.195 178.144 176.000 -0.085 0.000 0.991 107 Q CA 1.748 57.500 55.803 -0.085 0.000 0.851 107 Q CB -1.152 27.501 28.738 -0.142 0.000 0.911 107 Q HN 0.414 nan 8.270 nan 0.000 0.418 108 I N -2.703 117.802 120.570 -0.108 0.000 2.676 108 I HA -0.110 4.092 4.170 0.055 0.000 0.259 108 I C 1.797 177.843 176.117 -0.119 0.000 1.194 108 I CA 0.998 62.253 61.300 -0.076 0.000 1.473 108 I CB -0.254 37.673 38.000 -0.122 0.000 1.096 108 I HN 0.098 nan 8.210 nan 0.000 0.443 109 I N 0.374 120.799 120.570 -0.241 0.000 2.202 109 I HA -0.200 4.003 4.170 0.055 0.000 0.242 109 I C 2.147 178.036 176.117 -0.381 0.000 1.091 109 I CA 1.809 62.881 61.300 -0.381 0.000 1.368 109 I CB -0.404 37.244 38.000 -0.587 0.000 1.058 109 I HN 0.308 nan 8.210 nan 0.000 0.410 110 W N -0.273 120.871 121.300 -0.260 0.000 2.525 110 W HA -0.165 4.528 4.660 0.054 0.000 0.259 110 W C 2.257 178.695 176.519 -0.135 0.000 1.253 110 W CA 0.361 57.519 57.345 -0.312 0.000 1.262 110 W CB -0.299 28.809 29.460 -0.585 0.000 1.122 110 W HN 0.195 nan 8.180 nan 0.000 0.607 111 H N -0.973 118.116 119.070 0.031 0.000 2.548 111 H HA 0.192 4.782 4.556 0.055 0.000 0.265 111 H C 1.731 177.093 175.328 0.057 0.000 0.969 111 H CA 1.174 57.354 56.048 0.221 0.000 1.155 111 H CB 0.099 29.979 29.762 0.198 0.000 1.394 111 H HN 0.069 nan 8.280 nan 0.000 0.570 112 G N -0.467 108.342 108.800 0.016 0.000 2.485 112 G HA2 -0.193 3.800 3.960 0.055 0.000 0.181 112 G HA3 -0.193 3.800 3.960 0.055 0.000 0.181 112 G C -0.327 174.521 174.900 -0.085 0.000 0.999 112 G CA -0.086 44.980 45.100 -0.057 0.000 0.721 112 G HN 0.273 nan 8.290 nan 0.000 0.486 113 L N 3.203 124.359 121.223 -0.112 0.000 2.361 113 L HA 0.604 4.977 4.340 0.055 0.000 0.278 113 L C -1.947 174.810 176.870 -0.189 0.000 1.113 113 L CA -1.783 52.964 54.840 -0.154 0.000 0.849 113 L CB 0.303 42.253 42.059 -0.181 0.000 1.155 113 L HN -0.098 nan 8.230 nan 0.000 0.452 114 P HA -0.066 nan 4.420 nan 0.000 0.266 114 P C 0.503 177.678 177.300 -0.207 0.000 1.195 114 P CA -0.179 62.866 63.100 -0.092 0.000 0.768 114 P CB 0.584 32.345 31.700 0.101 0.000 0.838 115 L N 5.055 126.150 121.223 -0.215 0.000 2.043 115 L HA -0.215 4.157 4.340 0.055 0.000 0.212 115 L C 2.086 178.636 176.870 -0.534 0.000 1.075 115 L CA 1.980 56.562 54.840 -0.430 0.000 0.752 115 L CB -1.711 40.121 42.059 -0.378 0.000 0.891 115 L HN 0.497 nan 8.230 nan 0.000 0.432 116 Y N -0.835 119.272 120.300 -0.321 0.000 2.333 116 Y HA -0.154 4.429 4.550 0.055 0.000 0.290 116 Y C 2.180 178.030 175.900 -0.083 0.000 1.144 116 Y CA 1.489 59.508 58.100 -0.136 0.000 1.228 116 Y CB -1.104 37.352 38.460 -0.007 0.000 0.985 116 Y HN 0.374 nan 8.280 nan 0.000 0.542 117 Q N 0.474 119.745 119.800 -0.882 0.000 2.245 117 Q HA 0.034 4.406 4.340 0.055 0.000 0.201 117 Q C 2.536 178.358 176.000 -0.297 0.000 0.955 117 Q CA 0.866 56.227 55.803 -0.735 0.000 0.870 117 Q CB -0.154 28.134 28.738 -0.750 0.000 0.945 117 Q HN 0.671 nan 8.270 nan 0.000 0.461 118 A N 0.436 123.081 122.820 -0.293 0.000 1.930 118 A HA -0.151 4.202 4.320 0.055 0.000 0.217 118 A C 1.591 179.241 177.584 0.110 0.000 1.175 118 A CA 1.058 53.012 52.037 -0.138 0.000 0.627 118 A CB -0.474 18.350 19.000 -0.293 0.000 0.815 118 A HN 0.252 nan 8.150 nan 0.000 0.443 119 F N -0.075 119.881 119.950 0.010 0.000 2.206 119 F HA 0.026 4.585 4.527 0.055 0.000 0.298 119 F C 2.059 177.879 175.800 0.032 0.000 1.090 119 F CA 0.224 58.243 58.000 0.031 0.000 1.323 119 F CB -0.897 38.110 39.000 0.011 0.000 1.028 119 F HN 0.087 nan 8.300 nan 0.000 0.492 120 L N -1.384 119.936 121.223 0.162 0.000 2.131 120 L HA -0.240 4.133 4.340 0.055 0.000 0.210 120 L C 2.483 179.422 176.870 0.115 0.000 1.092 120 L CA 1.101 55.981 54.840 0.068 0.000 0.759 120 L CB -0.706 41.295 42.059 -0.096 0.000 0.903 120 L HN 0.114 nan 8.230 nan 0.000 0.435 121 F N 0.120 120.093 119.950 0.037 0.000 2.134 121 F HA -0.257 4.303 4.527 0.055 0.000 0.299 121 F C 2.782 178.680 175.800 0.162 0.000 1.097 121 F CA 1.741 59.789 58.000 0.081 0.000 1.264 121 F CB -0.323 38.714 39.000 0.062 0.000 1.001 121 F HN -0.032 nan 8.300 nan 0.000 0.479 122 S N 0.394 116.165 115.700 0.118 0.000 2.356 122 S HA -0.184 4.319 4.470 0.055 0.000 0.223 122 S C 2.213 176.816 174.600 0.005 0.000 1.032 122 S CA 1.357 59.607 58.200 0.082 0.000 1.005 122 S CB -0.379 62.955 63.200 0.223 0.000 0.867 122 S HN 0.513 nan 8.310 nan 0.000 0.449 123 R N 0.211 120.731 120.500 0.033 0.000 2.193 123 R HA 0.061 4.434 4.340 0.055 0.000 0.229 123 R C 1.205 177.510 176.300 0.008 0.000 1.110 123 R CA 0.647 56.764 56.100 0.028 0.000 0.988 123 R CB -0.509 29.824 30.300 0.056 0.000 0.871 123 R HN 0.553 nan 8.270 nan 0.000 0.458 124 G N 1.540 110.318 108.800 -0.037 0.000 2.756 124 G HA2 -0.227 3.765 3.960 0.055 0.000 0.272 124 G HA3 -0.227 3.765 3.960 0.055 0.000 0.272 124 G C -0.905 174.025 174.900 0.050 0.000 1.128 124 G CA -0.219 44.850 45.100 -0.052 0.000 1.145 124 G HN 0.446 nan 8.290 nan 0.000 0.545 125 H N 0.981 120.037 119.070 -0.024 0.000 2.759 125 H HA 0.425 5.014 4.556 0.055 0.000 0.354 125 H C 1.343 176.671 175.328 0.001 0.000 1.074 125 H CA -0.509 55.532 56.048 -0.011 0.000 1.226 125 H CB 0.884 30.612 29.762 -0.057 0.000 1.648 125 H HN 0.444 nan 8.280 nan 0.000 0.529 126 F N 3.803 123.813 119.950 0.099 0.000 2.154 126 F HA -0.194 4.366 4.527 0.054 0.000 0.301 126 F C 1.927 177.893 175.800 0.276 0.000 1.087 126 F CA 1.917 60.009 58.000 0.153 0.000 1.274 126 F CB -0.756 38.270 39.000 0.043 0.000 1.009 126 F HN 0.606 nan 8.300 nan 0.000 0.485 127 H N 0.552 119.357 119.070 -0.442 0.000 2.518 127 H HA 0.073 4.662 4.556 0.055 0.000 0.289 127 H C 2.295 177.540 175.328 -0.139 0.000 1.051 127 H CA 0.861 56.715 56.048 -0.323 0.000 1.280 127 H CB -0.695 28.777 29.762 -0.484 0.000 1.380 127 H HN 0.421 nan 8.280 nan 0.000 0.566 128 G N -0.445 108.267 108.800 -0.147 0.000 2.471 128 G HA2 -0.221 3.772 3.960 0.055 0.000 0.219 128 G HA3 -0.221 3.772 3.960 0.055 0.000 0.219 128 G C 1.183 176.026 174.900 -0.094 0.000 1.125 128 G CA 0.611 45.616 45.100 -0.158 0.000 0.775 128 G HN 0.377 nan 8.290 nan 0.000 0.548 129 N N 0.152 118.857 118.700 0.009 0.000 2.203 129 N HA 0.090 4.863 4.740 0.055 0.000 0.207 129 N C 0.485 176.001 175.510 0.010 0.000 1.130 129 N CA -0.015 53.062 53.050 0.044 0.000 0.861 129 N CB 0.575 39.151 38.487 0.148 0.000 1.005 129 N HN 0.360 nan 8.380 nan 0.000 0.507 130 Q N 0.924 120.690 119.800 -0.056 0.000 2.844 130 Q HA 0.191 4.564 4.340 0.055 0.000 0.235 130 Q C -0.442 175.516 176.000 -0.071 0.000 1.336 130 Q CA -0.431 55.370 55.803 -0.003 0.000 1.026 130 Q CB 0.012 28.803 28.738 0.089 0.000 1.513 130 Q HN 0.125 nan 8.270 nan 0.000 0.577 131 I N 3.037 123.577 120.570 -0.051 0.000 2.845 131 I HA -0.066 4.137 4.170 0.055 0.000 0.296 131 I C -1.878 174.215 176.117 -0.040 0.000 1.216 131 I CA -1.412 59.847 61.300 -0.068 0.000 1.438 131 I CB -0.225 37.739 38.000 -0.060 0.000 1.342 131 I HN 0.286 nan 8.210 nan 0.000 0.577 132 P HA 0.064 nan 4.420 nan 0.000 0.268 132 P C -0.603 176.686 177.300 -0.019 0.000 1.204 132 P CA -0.261 62.829 63.100 -0.016 0.000 0.768 132 P CB 0.313 32.000 31.700 -0.021 0.000 0.842 133 E N 1.420 121.621 120.200 0.001 0.000 2.442 133 E HA 0.183 4.566 4.350 0.055 0.000 0.262 133 E C 1.259 177.847 176.600 -0.019 0.000 1.004 133 E CA 0.933 57.333 56.400 -0.000 0.000 0.928 133 E CB -0.061 29.648 29.700 0.015 0.000 0.937 133 E HN 0.779 nan 8.360 nan 0.000 0.446 134 G N 1.813 110.596 108.800 -0.029 0.000 2.299 134 G HA2 -0.288 3.705 3.960 0.055 0.000 0.237 134 G HA3 -0.288 3.705 3.960 0.055 0.000 0.237 134 G C 0.285 175.131 174.900 -0.090 0.000 1.027 134 G CA -0.011 45.061 45.100 -0.046 0.000 0.619 134 G HN 0.450 nan 8.290 nan 0.000 0.513 135 V N 3.059 122.912 119.914 -0.101 0.000 2.389 135 V HA 0.296 4.449 4.120 0.055 0.000 0.264 135 V C -0.007 175.968 176.094 -0.198 0.000 1.049 135 V CA -0.658 61.558 62.300 -0.139 0.000 0.932 135 V CB 1.125 32.884 31.823 -0.107 0.000 1.011 135 V HN 0.380 nan 8.190 nan 0.000 0.475 136 N N 5.432 123.979 118.700 -0.255 0.000 2.895 136 N HA 0.230 5.003 4.740 0.055 0.000 0.277 136 N C -0.334 174.649 175.510 -0.878 0.000 1.185 136 N CA 0.144 52.810 53.050 -0.640 0.000 1.106 136 N CB 1.017 39.212 38.487 -0.487 0.000 1.422 136 N HN 0.609 nan 8.380 nan 0.000 0.521 137 V N -1.693 117.819 119.914 -0.671 0.000 3.159 137 V HA 0.646 4.799 4.120 0.055 0.000 0.308 137 V C -0.636 175.380 176.094 -0.130 0.000 1.190 137 V CA -1.058 61.026 62.300 -0.359 0.000 1.037 137 V CB 2.275 34.019 31.823 -0.131 0.000 1.060 137 V HN 0.108 nan 8.190 nan 0.000 0.437 138 L N 1.005 122.263 121.223 0.057 0.000 2.303 138 L HA 0.709 5.082 4.340 0.055 0.000 0.266 138 L C -2.472 174.404 176.870 0.010 0.000 1.011 138 L CA -2.142 52.764 54.840 0.110 0.000 0.818 138 L CB 2.999 45.176 42.059 0.198 0.000 1.326 138 L HN 0.515 nan 8.230 nan 0.000 0.435 139 P HA 0.168 nan 4.420 nan 0.000 0.272 139 P C -2.542 174.701 177.300 -0.095 0.000 1.223 139 P CA -1.055 62.004 63.100 -0.068 0.000 0.784 139 P CB -0.040 31.696 31.700 0.061 0.000 0.923 140 P HA -0.021 nan 4.420 nan 0.000 0.262 140 P C -0.585 176.757 177.300 0.069 0.000 1.182 140 P CA 0.340 63.336 63.100 -0.173 0.000 0.761 140 P CB 0.173 31.623 31.700 -0.417 0.000 0.795 141 Q N 3.178 123.042 119.800 0.108 0.000 2.288 141 Q HA 0.198 4.570 4.340 0.055 0.000 0.258 141 Q C 0.262 176.400 176.000 0.230 0.000 0.957 141 Q CA 0.193 56.089 55.803 0.154 0.000 0.919 141 Q CB 0.440 29.260 28.738 0.138 0.000 1.185 141 Q HN 0.327 nan 8.270 nan 0.000 0.408 142 I N 4.130 124.813 120.570 0.189 0.000 2.703 142 I HA 0.124 4.326 4.170 0.055 0.000 0.259 142 I C 0.089 176.283 176.117 0.130 0.000 1.151 142 I CA 0.263 61.657 61.300 0.158 0.000 1.470 142 I CB 0.399 38.410 38.000 0.017 0.000 1.112 142 I HN 0.654 nan 8.210 nan 0.000 0.437 143 I N 3.201 123.835 120.570 0.107 0.000 2.311 143 I HA 0.070 4.273 4.170 0.055 0.000 0.297 143 I C 0.275 176.465 176.117 0.122 0.000 1.131 143 I CA -0.246 61.105 61.300 0.085 0.000 1.289 143 I CB -0.747 37.287 38.000 0.057 0.000 1.446 143 I HN 0.011 nan 8.210 nan 0.000 0.524 144 I N 6.547 127.201 120.570 0.141 0.000 2.978 144 I HA -0.042 4.161 4.170 0.055 0.000 0.293 144 I C 1.435 177.610 176.117 0.097 0.000 1.218 144 I CA 0.973 62.364 61.300 0.153 0.000 1.393 144 I CB -0.270 37.818 38.000 0.147 0.000 1.394 144 I HN 0.900 nan 8.210 nan 0.000 0.541 145 G N 4.375 113.239 108.800 0.107 0.000 2.307 145 G HA2 -0.257 3.736 3.960 0.055 0.000 0.210 145 G HA3 -0.257 3.736 3.960 0.055 0.000 0.210 145 G C 1.051 176.039 174.900 0.147 0.000 1.005 145 G CA 0.238 45.395 45.100 0.094 0.000 0.634 145 G HN 0.728 nan 8.290 nan 0.000 0.496 146 A N 1.030 123.926 122.820 0.127 0.000 1.972 146 A HA 0.032 4.385 4.320 0.055 0.000 0.219 146 A C 2.270 179.936 177.584 0.137 0.000 1.169 146 A CA 2.439 54.539 52.037 0.105 0.000 0.635 146 A CB -0.436 18.610 19.000 0.076 0.000 0.810 146 A HN 0.936 nan 8.150 nan 0.000 0.446 147 Q N -1.428 118.489 119.800 0.195 0.000 2.291 147 Q HA -0.202 4.171 4.340 0.055 0.000 0.206 147 Q C 1.621 177.767 176.000 0.244 0.000 0.976 147 Q CA 1.578 57.501 55.803 0.199 0.000 0.875 147 Q CB -0.686 28.187 28.738 0.225 0.000 0.927 147 Q HN 0.641 nan 8.270 nan 0.000 0.450 148 Y N 2.239 122.611 120.300 0.120 0.000 2.153 148 Y HA -0.070 4.512 4.550 0.053 0.000 0.289 148 Y C 2.546 178.504 175.900 0.096 0.000 1.127 148 Y CA 1.316 59.517 58.100 0.167 0.000 1.131 148 Y CB -0.376 38.141 38.460 0.095 0.000 0.995 148 Y HN 0.216 nan 8.280 nan 0.000 0.505 149 I N -2.043 118.606 120.570 0.131 0.000 2.493 149 I HA -0.222 3.981 4.170 0.055 0.000 0.254 149 I C 1.864 177.937 176.117 -0.072 0.000 1.160 149 I CA 1.375 62.646 61.300 -0.048 0.000 1.445 149 I CB -0.683 37.230 38.000 -0.144 0.000 1.086 149 I HN 0.195 nan 8.210 nan 0.000 0.433 150 Q N 1.593 121.376 119.800 -0.028 0.000 2.123 150 Q HA -0.044 4.329 4.340 0.055 0.000 0.199 150 Q C 2.604 178.537 176.000 -0.111 0.000 0.966 150 Q CA 1.546 57.305 55.803 -0.073 0.000 0.845 150 Q CB -0.181 28.532 28.738 -0.042 0.000 0.907 150 Q HN 0.697 nan 8.270 nan 0.000 0.439 151 A N 1.192 123.965 122.820 -0.079 0.000 1.908 151 A HA -0.188 4.165 4.320 0.055 0.000 0.218 151 A C 2.300 179.789 177.584 -0.160 0.000 1.181 151 A CA 1.672 53.609 52.037 -0.167 0.000 0.627 151 A CB -0.873 17.980 19.000 -0.246 0.000 0.818 151 A HN 0.411 nan 8.150 nan 0.000 0.445 152 A N -0.514 122.288 122.820 -0.031 0.000 1.908 152 A HA 0.055 4.408 4.320 0.055 0.000 0.218 152 A C 2.412 179.942 177.584 -0.091 0.000 1.181 152 A CA 2.116 54.164 52.037 0.017 0.000 0.627 152 A CB -1.405 17.664 19.000 0.114 0.000 0.818 152 A HN 0.752 nan 8.150 nan 0.000 0.445 153 G N -0.614 108.103 108.800 -0.139 0.000 2.404 153 G HA2 -0.098 3.895 3.960 0.055 0.000 0.215 153 G HA3 -0.098 3.895 3.960 0.055 0.000 0.215 153 G C 1.526 176.302 174.900 -0.207 0.000 1.174 153 G CA 1.205 46.196 45.100 -0.183 0.000 0.780 153 G HN 0.321 nan 8.290 nan 0.000 0.537 154 V N 1.794 121.557 119.914 -0.252 0.000 2.282 154 V HA -0.213 3.940 4.120 0.055 0.000 0.249 154 V C 3.359 179.319 176.094 -0.224 0.000 1.057 154 V CA 2.233 64.339 62.300 -0.323 0.000 1.032 154 V CB -1.061 30.471 31.823 -0.485 0.000 0.645 154 V HN 0.495 nan 8.190 nan 0.000 0.447 155 A N -0.166 122.538 122.820 -0.193 0.000 1.865 155 A HA -0.236 4.117 4.320 0.055 0.000 0.217 155 A C 2.188 179.706 177.584 -0.112 0.000 1.191 155 A CA 2.263 54.214 52.037 -0.144 0.000 0.623 155 A CB -0.737 18.176 19.000 -0.145 0.000 0.826 155 A HN 0.453 nan 8.150 nan 0.000 0.444 156 L N 0.270 121.417 121.223 -0.127 0.000 2.079 156 L HA -0.098 4.275 4.340 0.055 0.000 0.210 156 L C 2.379 179.178 176.870 -0.119 0.000 1.081 156 L CA 2.353 57.111 54.840 -0.136 0.000 0.752 156 L CB -1.100 40.796 42.059 -0.271 0.000 0.896 156 L HN 0.333 nan 8.230 nan 0.000 0.433 157 G N -0.666 108.054 108.800 -0.134 0.000 2.418 157 G HA2 -0.243 3.750 3.960 0.055 0.000 0.217 157 G HA3 -0.243 3.750 3.960 0.055 0.000 0.217 157 G C 1.609 176.465 174.900 -0.074 0.000 1.158 157 G CA 1.072 46.107 45.100 -0.109 0.000 0.771 157 G HN 0.446 nan 8.290 nan 0.000 0.545 158 L N 0.120 121.299 121.223 -0.072 0.000 2.056 158 L HA -0.022 4.351 4.340 0.055 0.000 0.207 158 L C 2.794 179.644 176.870 -0.033 0.000 1.078 158 L CA 1.544 56.359 54.840 -0.041 0.000 0.749 158 L CB -0.316 41.720 42.059 -0.037 0.000 0.901 158 L HN 0.222 nan 8.230 nan 0.000 0.433 159 K N 0.315 120.692 120.400 -0.038 0.000 2.032 159 K HA -0.240 4.112 4.320 0.055 0.000 0.209 159 K C 2.244 178.833 176.600 -0.018 0.000 1.048 159 K CA 1.718 57.991 56.287 -0.023 0.000 0.927 159 K CB -0.133 32.358 32.500 -0.014 0.000 0.712 159 K HN 0.096 nan 8.250 nan 0.000 0.441 160 M N 0.481 120.065 119.600 -0.027 0.000 2.149 160 M HA -0.163 4.350 4.480 0.055 0.000 0.261 160 M C 1.657 177.947 176.300 -0.016 0.000 1.064 160 M CA 1.669 56.956 55.300 -0.022 0.000 1.102 160 M CB 0.135 32.713 32.600 -0.036 0.000 1.369 160 M HN 0.079 nan 8.290 nan 0.000 0.408 161 R N -0.662 119.827 120.500 -0.018 0.000 2.317 161 R HA 0.150 4.523 4.340 0.055 0.000 0.208 161 R C 1.038 177.333 176.300 -0.008 0.000 0.914 161 R CA 0.570 56.663 56.100 -0.011 0.000 1.060 161 R CB -0.015 30.280 30.300 -0.009 0.000 1.015 161 R HN 0.618 nan 8.270 nan 0.000 0.498 162 G N 2.084 110.878 108.800 -0.009 0.000 2.168 162 G HA2 -0.348 3.644 3.960 0.055 0.000 0.257 162 G HA3 -0.348 3.644 3.960 0.055 0.000 0.257 162 G C -0.147 174.748 174.900 -0.007 0.000 0.997 162 G CA 0.304 45.400 45.100 -0.007 0.000 0.708 162 G HN 0.293 nan 8.290 nan 0.000 0.520 163 K N -0.203 120.193 120.400 -0.007 0.000 2.350 163 K HA 0.344 4.697 4.320 0.055 0.000 0.279 163 K C 0.304 176.898 176.600 -0.010 0.000 1.027 163 K CA -0.241 56.043 56.287 -0.005 0.000 0.969 163 K CB 0.529 33.031 32.500 0.002 0.000 0.954 163 K HN -0.072 nan 8.250 nan 0.000 0.474 164 K N 2.303 122.697 120.400 -0.010 0.000 2.502 164 K HA 0.227 4.579 4.320 0.055 0.000 0.244 164 K C -0.708 175.881 176.600 -0.019 0.000 1.249 164 K CA -0.117 56.160 56.287 -0.016 0.000 1.193 164 K CB 0.421 32.911 32.500 -0.016 0.000 1.674 164 K HN 0.634 nan 8.250 nan 0.000 0.302 165 A N -0.394 122.415 122.820 -0.018 0.000 2.524 165 A HA 0.820 5.173 4.320 0.055 0.000 0.286 165 A C -0.873 176.691 177.584 -0.032 0.000 1.203 165 A CA -0.576 51.451 52.037 -0.017 0.000 0.736 165 A CB 1.122 20.127 19.000 0.008 0.000 1.322 165 A HN 0.201 nan 8.150 nan 0.000 0.424 166 V N -3.909 115.982 119.914 -0.038 0.000 3.158 166 V HA 0.987 5.140 4.120 0.055 0.000 0.311 166 V C -0.196 175.858 176.094 -0.066 0.000 1.181 166 V CA -0.462 61.792 62.300 -0.076 0.000 1.054 166 V CB 1.396 33.150 31.823 -0.116 0.000 1.085 166 V HN 2.159 nan 8.190 nan 0.000 0.446 167 A N 1.765 124.501 122.820 -0.140 0.000 2.319 167 A HA 0.870 5.222 4.320 0.055 0.000 0.310 167 A C -0.870 176.552 177.584 -0.270 0.000 1.152 167 A CA -0.500 51.451 52.037 -0.144 0.000 0.783 167 A CB 0.883 19.759 19.000 -0.208 0.000 1.184 167 A HN 1.365 nan 8.150 nan 0.000 0.474 168 I N 2.209 122.652 120.570 -0.211 0.000 2.433 168 I HA 0.706 4.909 4.170 0.055 0.000 0.292 168 I C -0.277 175.672 176.117 -0.280 0.000 1.001 168 I CA 0.073 61.179 61.300 -0.323 0.000 1.119 168 I CB 2.052 39.890 38.000 -0.270 0.000 1.289 168 I HN 0.620 nan 8.210 nan 0.000 0.438 169 T N 5.103 119.400 114.554 -0.429 0.000 2.903 169 T HA 0.629 5.012 4.350 0.055 0.000 0.299 169 T C -1.625 172.943 174.700 -0.220 0.000 1.093 169 T CA -0.248 61.735 62.100 -0.195 0.000 1.002 169 T CB 0.921 69.678 68.868 -0.186 0.000 1.127 169 T HN 0.415 nan 8.240 nan 0.000 0.488 170 Y N 0.639 121.017 120.300 0.130 0.000 2.536 170 Y HA 0.767 5.350 4.550 0.056 0.000 0.347 170 Y C 0.590 176.642 175.900 0.252 0.000 1.000 170 Y CA -0.715 57.500 58.100 0.191 0.000 1.051 170 Y CB 2.561 41.062 38.460 0.067 0.000 1.259 170 Y HN 0.717 nan 8.280 nan 0.000 0.468 171 T N -0.270 114.518 114.554 0.390 0.000 2.769 171 T HA 0.658 5.041 4.350 0.055 0.000 0.306 171 T C -0.308 174.445 174.700 0.088 0.000 1.400 171 T CA -0.236 61.970 62.100 0.178 0.000 1.007 171 T CB 1.168 70.083 68.868 0.079 0.000 1.392 171 T HN 0.960 nan 8.240 nan 0.000 0.500 172 G N 0.443 109.250 108.800 0.012 0.000 2.532 172 G HA2 0.432 4.425 3.960 0.055 0.000 0.291 172 G HA3 0.432 4.425 3.960 0.055 0.000 0.291 172 G C 0.688 175.554 174.900 -0.056 0.000 1.349 172 G CA 0.242 45.345 45.100 0.005 0.000 1.038 172 G HN 0.803 nan 8.290 nan 0.000 0.518 173 D N -0.947 119.428 120.400 -0.042 0.000 2.117 173 D HA -0.060 4.613 4.640 0.055 0.000 0.198 173 D C 2.221 178.438 176.300 -0.138 0.000 0.982 173 D CA 1.514 55.457 54.000 -0.094 0.000 0.828 173 D CB -1.057 39.707 40.800 -0.060 0.000 0.967 173 D HN 0.476 nan 8.370 nan 0.000 0.464 174 G N 0.288 109.042 108.800 -0.077 0.000 2.432 174 G HA2 -0.120 3.873 3.960 0.055 0.000 0.219 174 G HA3 -0.120 3.873 3.960 0.055 0.000 0.219 174 G C 1.733 176.554 174.900 -0.133 0.000 1.135 174 G CA 0.772 45.824 45.100 -0.081 0.000 0.767 174 G HN 0.499 nan 8.290 nan 0.000 0.550 175 G N 0.606 109.321 108.800 -0.142 0.000 2.498 175 G HA2 -0.128 3.864 3.960 0.055 0.000 0.219 175 G HA3 -0.128 3.864 3.960 0.055 0.000 0.219 175 G C 1.841 176.471 174.900 -0.451 0.000 1.119 175 G CA 1.766 46.750 45.100 -0.194 0.000 0.766 175 G HN 0.572 nan 8.290 nan 0.000 0.552 176 T N -2.142 112.002 114.554 -0.684 0.000 3.163 176 T HA 0.070 4.453 4.350 0.055 0.000 0.260 176 T C 2.094 176.393 174.700 -0.668 0.000 1.156 176 T CA 1.253 62.541 62.100 -1.353 0.000 1.072 176 T CB 0.022 68.245 68.868 -1.074 0.000 0.937 176 T HN 0.094 nan 8.240 nan 0.000 0.528 177 S N 0.578 116.085 115.700 -0.321 0.000 2.548 177 S HA 0.180 4.683 4.470 0.055 0.000 0.215 177 S C 0.792 175.362 174.600 -0.049 0.000 0.976 177 S CA -0.287 57.828 58.200 -0.142 0.000 0.908 177 S CB 0.011 63.145 63.200 -0.109 0.000 0.781 177 S HN 0.478 nan 8.310 nan 0.000 0.519 178 Q N 0.549 120.328 119.800 -0.034 0.000 2.340 178 Q HA 0.257 4.630 4.340 0.055 0.000 0.249 178 Q C 1.438 177.519 176.000 0.136 0.000 0.957 178 Q CA 0.055 55.883 55.803 0.043 0.000 0.882 178 Q CB 1.032 29.790 28.738 0.033 0.000 1.235 178 Q HN 0.353 nan 8.270 nan 0.000 0.439 179 G N 2.404 111.270 108.800 0.110 0.000 2.422 179 G HA2 -0.236 3.757 3.960 0.055 0.000 0.218 179 G HA3 -0.236 3.757 3.960 0.055 0.000 0.218 179 G C 0.727 175.722 174.900 0.158 0.000 1.146 179 G CA 0.441 45.632 45.100 0.152 0.000 0.769 179 G HN 0.540 nan 8.290 nan 0.000 0.547 180 D N -0.123 120.340 120.400 0.106 0.000 2.219 180 D HA -0.086 4.587 4.640 0.055 0.000 0.205 180 D C 1.860 178.213 176.300 0.088 0.000 0.970 180 D CA 0.300 54.344 54.000 0.072 0.000 0.851 180 D CB -0.251 40.588 40.800 0.065 0.000 0.943 180 D HN 0.338 nan 8.370 nan 0.000 0.488 181 F N 0.622 120.535 119.950 -0.061 0.000 2.102 181 F HA -0.257 4.303 4.527 0.054 0.000 0.298 181 F C 2.260 178.043 175.800 -0.028 0.000 1.105 181 F CA 1.150 59.025 58.000 -0.209 0.000 1.239 181 F CB -0.583 38.234 39.000 -0.305 0.000 0.991 181 F HN -0.050 nan 8.300 nan 0.000 0.474 182 Y N 1.325 121.532 120.300 -0.155 0.000 2.163 182 Y HA -0.096 4.485 4.550 0.052 0.000 0.288 182 Y C 2.300 178.113 175.900 -0.145 0.000 1.136 182 Y CA 2.110 60.082 58.100 -0.214 0.000 1.147 182 Y CB -0.827 37.636 38.460 0.005 0.000 0.987 182 Y HN 0.244 nan 8.280 nan 0.000 0.509 183 E N -0.340 119.714 120.200 -0.244 0.000 2.110 183 E HA -0.164 4.219 4.350 0.055 0.000 0.193 183 E C 2.363 178.855 176.600 -0.180 0.000 0.988 183 E CA 0.924 57.191 56.400 -0.222 0.000 0.804 183 E CB -0.477 29.178 29.700 -0.074 0.000 0.745 183 E HN 0.668 nan 8.360 nan 0.000 0.458 184 G N 1.944 110.627 108.800 -0.196 0.000 2.418 184 G HA2 -0.239 3.753 3.960 0.055 0.000 0.217 184 G HA3 -0.239 3.753 3.960 0.055 0.000 0.217 184 G C 1.705 176.420 174.900 -0.309 0.000 1.158 184 G CA 0.969 45.983 45.100 -0.143 0.000 0.771 184 G HN 0.377 nan 8.290 nan 0.000 0.545 185 I N -1.277 118.887 120.570 -0.677 0.000 2.716 185 I HA 0.139 4.342 4.170 0.055 0.000 0.259 185 I C 2.112 178.021 176.117 -0.347 0.000 1.172 185 I CA 1.506 62.322 61.300 -0.806 0.000 1.478 185 I CB -0.213 37.223 38.000 -0.939 0.000 1.104 185 I HN 0.077 nan 8.210 nan 0.000 0.439 186 N N 1.164 119.646 118.700 -0.362 0.000 2.216 186 N HA -0.108 4.664 4.740 0.055 0.000 0.183 186 N C 1.599 177.062 175.510 -0.078 0.000 1.017 186 N CA 1.394 54.277 53.050 -0.279 0.000 0.861 186 N CB -0.256 37.913 38.487 -0.530 0.000 0.986 186 N HN 0.292 nan 8.380 nan 0.000 0.428 187 F N 0.860 120.734 119.950 -0.127 0.000 2.084 187 F HA 0.103 4.664 4.527 0.056 0.000 0.296 187 F C 2.412 178.337 175.800 0.207 0.000 1.111 187 F CA 1.240 59.293 58.000 0.089 0.000 1.224 187 F CB -0.945 38.122 39.000 0.113 0.000 0.991 187 F HN 0.099 nan 8.300 nan 0.000 0.471 188 A N 0.126 123.146 122.820 0.334 0.000 1.892 188 A HA -0.157 4.196 4.320 0.055 0.000 0.218 188 A C 2.543 180.239 177.584 0.187 0.000 1.188 188 A CA 2.068 54.275 52.037 0.283 0.000 0.631 188 A CB -1.671 17.560 19.000 0.384 0.000 0.822 188 A HN 0.438 nan 8.150 nan 0.000 0.447 189 G N -0.770 108.090 108.800 0.099 0.000 2.421 189 G HA2 0.023 4.016 3.960 0.055 0.000 0.216 189 G HA3 0.023 4.016 3.960 0.055 0.000 0.216 189 G C 1.757 176.642 174.900 -0.026 0.000 1.171 189 G CA 1.443 46.560 45.100 0.029 0.000 0.775 189 G HN 0.871 nan 8.290 nan 0.000 0.543 190 A N 0.023 122.784 122.820 -0.098 0.000 1.972 190 A HA 0.152 4.505 4.320 0.055 0.000 0.219 190 A C 1.919 179.287 177.584 -0.360 0.000 1.169 190 A CA 1.085 52.955 52.037 -0.278 0.000 0.635 190 A CB -0.411 18.307 19.000 -0.471 0.000 0.810 190 A HN 0.327 nan 8.150 nan 0.000 0.446 191 F N -1.396 118.514 119.950 -0.066 0.000 2.727 191 F HA 0.256 4.818 4.527 0.058 0.000 0.302 191 F C 0.996 176.782 175.800 -0.024 0.000 1.097 191 F CA 0.379 58.355 58.000 -0.040 0.000 1.330 191 F CB 0.017 39.011 39.000 -0.010 0.000 1.084 191 F HN 0.178 nan 8.300 nan 0.000 0.578 192 K N 0.777 121.237 120.400 0.101 0.000 3.077 192 K HA -0.217 4.136 4.320 0.055 0.000 0.264 192 K C -0.152 176.492 176.600 0.074 0.000 1.008 192 K CA 0.231 56.555 56.287 0.062 0.000 0.740 192 K CB -1.096 31.421 32.500 0.029 0.000 1.273 192 K HN 0.277 nan 8.250 nan 0.000 0.477 193 A N 1.520 124.400 122.820 0.101 0.000 2.327 193 A HA 0.431 4.783 4.320 0.055 0.000 0.283 193 A C -2.120 175.461 177.584 -0.006 0.000 1.127 193 A CA -1.192 50.874 52.037 0.049 0.000 0.810 193 A CB 0.329 19.360 19.000 0.053 0.000 1.066 193 A HN 0.224 nan 8.150 nan 0.000 0.492 194 P HA 0.262 nan 4.420 nan 0.000 0.249 194 P C -0.520 176.688 177.300 -0.153 0.000 1.737 194 P CA 0.645 63.697 63.100 -0.080 0.000 1.128 194 P CB -0.069 31.591 31.700 -0.066 0.000 1.942 195 A N 3.906 126.601 122.820 -0.209 0.000 2.401 195 A HA 0.752 5.105 4.320 0.055 0.000 0.310 195 A C -0.522 176.767 177.584 -0.492 0.000 1.075 195 A CA -0.887 50.879 52.037 -0.452 0.000 0.746 195 A CB 1.356 19.937 19.000 -0.697 0.000 1.277 195 A HN 0.338 nan 8.150 nan 0.000 0.425 196 I N 1.831 122.044 120.570 -0.594 0.000 2.411 196 I HA 0.322 4.525 4.170 0.055 0.000 0.284 196 I C -1.455 174.318 176.117 -0.573 0.000 1.012 196 I CA -0.112 60.936 61.300 -0.420 0.000 1.119 196 I CB 1.190 39.015 38.000 -0.292 0.000 1.261 196 I HN 0.510 nan 8.210 nan 0.000 0.448 197 F N 5.946 125.755 119.950 -0.234 0.000 2.405 197 F HA 0.469 5.030 4.527 0.056 0.000 0.355 197 F C 0.213 175.953 175.800 -0.099 0.000 1.121 197 F CA -0.720 57.114 58.000 -0.278 0.000 1.112 197 F CB 1.384 40.221 39.000 -0.271 0.000 1.126 197 F HN 0.035 nan 8.300 nan 0.000 0.481 198 V N 4.372 124.303 119.914 0.028 0.000 2.581 198 V HA 0.561 4.714 4.120 0.055 0.000 0.303 198 V C -0.483 175.775 176.094 0.274 0.000 1.041 198 V CA -0.869 61.471 62.300 0.068 0.000 0.907 198 V CB 2.075 33.788 31.823 -0.183 0.000 0.994 198 V HN 0.445 nan 8.190 nan 0.000 0.442 199 V N 4.533 124.597 119.914 0.249 0.000 2.407 199 V HA 0.371 4.524 4.120 0.055 0.000 0.291 199 V C -0.374 175.815 176.094 0.159 0.000 1.018 199 V CA -0.610 61.819 62.300 0.214 0.000 0.842 199 V CB 1.668 33.587 31.823 0.159 0.000 0.996 199 V HN 0.948 nan 8.190 nan 0.000 0.426 200 Q N 3.577 123.466 119.800 0.148 0.000 2.360 200 Q HA 0.350 4.723 4.340 0.055 0.000 0.254 200 Q C -0.346 175.698 176.000 0.073 0.000 0.975 200 Q CA -0.409 55.464 55.803 0.117 0.000 0.912 200 Q CB 1.157 29.959 28.738 0.106 0.000 1.212 200 Q HN 0.580 nan 8.270 nan 0.000 0.452 201 N N 2.777 121.524 118.700 0.080 0.000 2.437 201 N HA 0.034 4.807 4.740 0.055 0.000 0.243 201 N C -0.370 175.196 175.510 0.094 0.000 1.041 201 N CA -0.318 52.771 53.050 0.064 0.000 0.940 201 N CB 0.586 39.110 38.487 0.062 0.000 1.133 201 N HN 0.544 nan 8.380 nan 0.000 0.506 202 N N 2.867 121.611 118.700 0.073 0.000 2.238 202 N HA 0.119 4.891 4.740 0.055 0.000 0.222 202 N C -0.155 175.451 175.510 0.159 0.000 1.133 202 N CA -0.261 52.849 53.050 0.101 0.000 0.854 202 N CB 0.280 38.753 38.487 -0.024 0.000 1.041 202 N HN 0.384 nan 8.380 nan 0.000 0.510 203 R N -2.000 118.517 120.500 0.028 0.000 3.922 203 R HA -0.181 4.192 4.340 0.055 0.000 0.447 203 R C -1.089 174.868 176.300 -0.571 0.000 1.035 203 R CA 0.925 56.890 56.100 -0.225 0.000 1.289 203 R CB -2.825 27.334 30.300 -0.235 0.000 1.906 203 R HN 0.382 nan 8.270 nan 0.000 0.540 204 F N -0.481 119.482 119.950 0.022 0.000 2.613 204 F HA 0.667 5.228 4.527 0.056 0.000 0.310 204 F C -0.234 175.562 175.800 -0.006 0.000 1.085 204 F CA -0.576 57.423 58.000 -0.001 0.000 0.945 204 F CB 1.965 40.953 39.000 -0.021 0.000 1.298 204 F HN 0.025 nan 8.300 nan 0.000 0.455 205 A N 3.812 126.763 122.820 0.219 0.000 2.646 205 A HA 0.768 5.121 4.320 0.055 0.000 0.312 205 A C 0.234 177.849 177.584 0.052 0.000 1.245 205 A CA -0.430 51.673 52.037 0.110 0.000 0.755 205 A CB -0.382 18.648 19.000 0.050 0.000 1.132 205 A HN 0.794 nan 8.150 nan 0.000 0.458 206 I N -0.065 120.498 120.570 -0.011 0.000 4.909 206 I HA -0.427 3.776 4.170 0.055 0.000 0.038 206 I C 1.986 178.070 176.117 -0.056 0.000 0.635 206 I CA 1.660 62.833 61.300 -0.211 0.000 0.199 206 I CB -0.939 36.845 38.000 -0.360 0.000 0.317 206 I HN 0.824 nan 8.210 nan 0.000 0.150 207 S N -0.165 115.493 115.700 -0.069 0.000 2.650 207 S HA 0.102 4.604 4.470 0.055 0.000 0.219 207 S C 0.359 175.036 174.600 0.128 0.000 0.960 207 S CA 0.526 58.712 58.200 -0.023 0.000 0.925 207 S CB -0.519 62.652 63.200 -0.048 0.000 0.775 207 S HN 0.531 nan 8.310 nan 0.000 0.525 208 T N 5.741 120.398 114.554 0.171 0.000 2.743 208 T HA 0.421 4.804 4.350 0.055 0.000 0.292 208 T C -2.769 172.043 174.700 0.186 0.000 0.972 208 T CA -1.546 60.650 62.100 0.159 0.000 0.967 208 T CB 1.496 70.397 68.868 0.054 0.000 0.926 208 T HN 0.233 nan 8.240 nan 0.000 0.459 209 P HA 0.042 nan 4.420 nan 0.000 0.268 209 P C 1.258 178.449 177.300 -0.181 0.000 1.205 209 P CA -0.284 62.675 63.100 -0.235 0.000 0.771 209 P CB 1.096 32.708 31.700 -0.146 0.000 0.858 210 V N 2.651 122.411 119.914 -0.257 0.000 2.794 210 V HA -0.261 3.892 4.120 0.055 0.000 0.260 210 V C 1.847 177.874 176.094 -0.111 0.000 1.103 210 V CA 2.149 64.356 62.300 -0.154 0.000 1.125 210 V CB -1.077 30.657 31.823 -0.149 0.000 0.702 210 V HN 0.438 nan 8.190 nan 0.000 0.494 211 E N -0.062 120.074 120.200 -0.107 0.000 2.204 211 E HA -0.096 4.287 4.350 0.055 0.000 0.194 211 E C 2.209 178.776 176.600 -0.056 0.000 0.989 211 E CA 0.815 57.173 56.400 -0.070 0.000 0.824 211 E CB -0.208 29.458 29.700 -0.057 0.000 0.756 211 E HN 0.517 nan 8.360 nan 0.000 0.477 212 K N 0.253 120.621 120.400 -0.053 0.000 2.366 212 K HA -0.004 4.349 4.320 0.055 0.000 0.198 212 K C 1.694 178.266 176.600 -0.046 0.000 1.044 212 K CA 0.502 56.767 56.287 -0.038 0.000 0.973 212 K CB 0.236 32.723 32.500 -0.021 0.000 0.767 212 K HN 0.156 nan 8.250 nan 0.000 0.475 213 Q N -0.207 119.557 119.800 -0.061 0.000 2.096 213 Q HA -0.009 4.364 4.340 0.055 0.000 0.197 213 Q C 1.163 177.118 176.000 -0.075 0.000 0.964 213 Q CA 0.911 56.671 55.803 -0.072 0.000 0.838 213 Q CB 0.308 28.991 28.738 -0.092 0.000 0.906 213 Q HN 0.208 nan 8.270 nan 0.000 0.444 214 T N -1.949 112.561 114.554 -0.073 0.000 2.749 214 T HA 0.328 4.711 4.350 0.055 0.000 0.310 214 T C -0.059 174.605 174.700 -0.061 0.000 1.496 214 T CA -0.091 61.966 62.100 -0.071 0.000 1.006 214 T CB 1.149 69.967 68.868 -0.083 0.000 1.457 214 T HN -0.119 nan 8.240 nan 0.000 0.497 215 V N 0.298 120.178 119.914 -0.057 0.000 3.578 215 V HA 0.730 4.883 4.120 0.055 0.000 0.290 215 V C 1.178 177.245 176.094 -0.044 0.000 1.376 215 V CA 0.424 62.696 62.300 -0.047 0.000 1.083 215 V CB -0.734 31.062 31.823 -0.045 0.000 0.911 215 V HN 1.036 nan 8.190 nan 0.000 0.433 216 A N 1.496 124.285 122.820 -0.053 0.000 2.567 216 A HA 0.171 4.523 4.320 0.055 0.000 0.240 216 A C 1.622 179.180 177.584 -0.043 0.000 1.053 216 A CA 0.295 52.301 52.037 -0.052 0.000 0.755 216 A CB 0.219 19.177 19.000 -0.069 0.000 0.978 216 A HN 0.305 nan 8.150 nan 0.000 0.507 217 K N 0.699 121.083 120.400 -0.026 0.000 2.103 217 K HA -0.099 4.254 4.320 0.055 0.000 0.207 217 K C 0.804 177.395 176.600 -0.015 0.000 1.048 217 K CA 1.914 58.196 56.287 -0.008 0.000 0.930 217 K CB -0.045 32.467 32.500 0.019 0.000 0.716 217 K HN 0.799 nan 8.250 nan 0.000 0.444 218 T N -1.446 113.081 114.554 -0.045 0.000 2.887 218 T HA 0.427 4.810 4.350 0.055 0.000 0.292 218 T C 0.965 175.601 174.700 -0.106 0.000 1.087 218 T CA -0.738 61.327 62.100 -0.059 0.000 1.009 218 T CB 1.183 70.018 68.868 -0.055 0.000 1.203 218 T HN -0.033 nan 8.240 nan 0.000 0.518 219 L N 1.419 122.590 121.223 -0.086 0.000 2.298 219 L HA 0.281 4.654 4.340 0.055 0.000 0.209 219 L C 2.872 179.687 176.870 -0.091 0.000 1.084 219 L CA 0.763 55.552 54.840 -0.084 0.000 0.816 219 L CB -0.573 41.451 42.059 -0.058 0.000 0.967 219 L HN 0.791 nan 8.230 nan 0.000 0.460 220 A N 0.828 123.577 122.820 -0.120 0.000 2.019 220 A HA -0.244 4.109 4.320 0.055 0.000 0.219 220 A C 2.212 179.508 177.584 -0.480 0.000 1.164 220 A CA 1.653 53.604 52.037 -0.144 0.000 0.644 220 A CB -0.522 18.471 19.000 -0.011 0.000 0.805 220 A HN 0.645 nan 8.150 nan 0.000 0.449 221 Q N -0.165 119.119 119.800 -0.861 0.000 2.364 221 Q HA -0.130 4.243 4.340 0.055 0.000 0.207 221 Q C 1.506 177.289 176.000 -0.361 0.000 0.970 221 Q CA 1.492 56.620 55.803 -1.126 0.000 0.888 221 Q CB -0.396 27.832 28.738 -0.850 0.000 0.951 221 Q HN 0.613 nan 8.270 nan 0.000 0.469 222 K N 0.772 121.075 120.400 -0.161 0.000 2.211 222 K HA -0.085 4.267 4.320 0.055 0.000 0.204 222 K C 2.102 178.738 176.600 0.060 0.000 1.047 222 K CA 1.014 57.318 56.287 0.028 0.000 0.935 222 K CB -0.190 32.427 32.500 0.195 0.000 0.728 222 K HN 0.367 nan 8.250 nan 0.000 0.452 223 A N 0.996 123.830 122.820 0.023 0.000 2.024 223 A HA -0.128 4.225 4.320 0.055 0.000 0.220 223 A C 2.229 179.854 177.584 0.068 0.000 1.164 223 A CA 1.250 53.311 52.037 0.041 0.000 0.643 223 A CB -0.538 18.511 19.000 0.082 0.000 0.806 223 A HN 0.087 nan 8.150 nan 0.000 0.451 224 V N -0.385 119.577 119.914 0.081 0.000 2.594 224 V HA -0.256 3.897 4.120 0.055 0.000 0.253 224 V C 2.897 179.048 176.094 0.094 0.000 1.069 224 V CA 1.722 64.092 62.300 0.116 0.000 1.082 224 V CB -0.993 30.915 31.823 0.142 0.000 0.680 224 V HN 0.628 nan 8.190 nan 0.000 0.469 225 A N -0.344 122.538 122.820 0.104 0.000 2.014 225 A HA 0.122 4.474 4.320 0.055 0.000 0.218 225 A C 2.193 179.898 177.584 0.201 0.000 1.163 225 A CA 1.506 53.638 52.037 0.158 0.000 0.652 225 A CB -0.322 18.792 19.000 0.190 0.000 0.808 225 A HN 0.566 nan 8.150 nan 0.000 0.449 226 A N -1.900 120.983 122.820 0.106 0.000 2.308 226 A HA 0.439 4.792 4.320 0.055 0.000 0.217 226 A C 1.731 179.319 177.584 0.007 0.000 1.216 226 A CA 1.064 53.103 52.037 0.003 0.000 0.864 226 A CB -0.736 18.200 19.000 -0.106 0.000 0.902 226 A HN 1.754 nan 8.150 nan 0.000 0.499 227 G N 0.085 108.910 108.800 0.042 0.000 2.168 227 G HA2 -0.275 3.717 3.960 0.055 0.000 0.257 227 G HA3 -0.275 3.717 3.960 0.055 0.000 0.257 227 G C 0.289 175.211 174.900 0.037 0.000 0.997 227 G CA 0.676 45.799 45.100 0.039 0.000 0.708 227 G HN 1.322 nan 8.290 nan 0.000 0.520 228 I N -2.568 118.028 120.570 0.043 0.000 2.793 228 I HA 0.808 5.011 4.170 0.055 0.000 0.313 228 I C -2.200 173.969 176.117 0.086 0.000 0.998 228 I CA -3.183 58.147 61.300 0.050 0.000 1.140 228 I CB 1.384 39.411 38.000 0.045 0.000 1.327 228 I HN -0.145 nan 8.210 nan 0.000 0.491 229 P HA 0.338 nan 4.420 nan 0.000 0.272 229 P C -0.510 176.884 177.300 0.157 0.000 1.223 229 P CA -0.104 63.057 63.100 0.103 0.000 0.784 229 P CB 0.826 32.554 31.700 0.047 0.000 0.923 230 G N 1.005 109.961 108.800 0.260 0.000 2.612 230 G HA2 0.757 4.750 3.960 0.055 0.000 0.298 230 G HA3 0.757 4.750 3.960 0.055 0.000 0.298 230 G C -1.601 173.498 174.900 0.331 0.000 1.336 230 G CA -0.635 44.653 45.100 0.313 0.000 0.953 230 G HN 0.393 nan 8.290 nan 0.000 0.482 231 I N 0.209 120.923 120.570 0.241 0.000 2.607 231 I HA 0.339 4.541 4.170 0.055 0.000 0.290 231 I C -0.611 175.626 176.117 0.200 0.000 1.129 231 I CA -0.692 60.722 61.300 0.190 0.000 1.042 231 I CB 2.698 40.730 38.000 0.055 0.000 1.242 231 I HN 0.439 nan 8.210 nan 0.000 0.421 232 Q N 5.772 125.710 119.800 0.230 0.000 2.314 232 Q HA 0.671 5.044 4.340 0.055 0.000 0.259 232 Q C -1.218 174.915 176.000 0.222 0.000 0.951 232 Q CA -0.659 55.264 55.803 0.201 0.000 0.909 232 Q CB 2.000 30.856 28.738 0.197 0.000 1.236 232 Q HN 0.629 nan 8.270 nan 0.000 0.444 233 V N 0.366 120.403 119.914 0.205 0.000 2.960 233 V HA 0.453 4.606 4.120 0.055 0.000 0.315 233 V C -0.422 175.759 176.094 0.145 0.000 1.087 233 V CA -1.145 61.294 62.300 0.231 0.000 0.982 233 V CB 1.900 33.889 31.823 0.277 0.000 1.039 233 V HN 0.790 nan 8.190 nan 0.000 0.437 234 D N 2.043 122.498 120.400 0.091 0.000 2.348 234 D HA 0.201 4.873 4.640 0.055 0.000 0.259 234 D C 1.377 177.719 176.300 0.071 0.000 1.296 234 D CA 0.880 54.911 54.000 0.052 0.000 0.931 234 D CB 1.240 42.031 40.800 -0.015 0.000 1.067 234 D HN 0.928 nan 8.370 nan 0.000 0.503 235 G N 3.782 112.645 108.800 0.105 0.000 2.527 235 G HA2 -0.193 3.800 3.960 0.055 0.000 0.219 235 G HA3 -0.193 3.800 3.960 0.055 0.000 0.219 235 G C 1.214 176.166 174.900 0.087 0.000 1.117 235 G CA 0.300 45.465 45.100 0.109 0.000 0.759 235 G HN 0.474 nan 8.290 nan 0.000 0.556 236 M N 0.584 120.234 119.600 0.083 0.000 2.431 236 M HA 0.223 4.736 4.480 0.055 0.000 0.237 236 M C -0.297 176.010 176.300 0.012 0.000 1.130 236 M CA -0.193 55.147 55.300 0.067 0.000 1.002 236 M CB 0.162 32.822 32.600 0.101 0.000 1.524 236 M HN -0.000 nan 8.290 nan 0.000 0.482 237 D N 1.232 121.627 120.400 -0.009 0.000 2.414 237 D HA 0.293 4.966 4.640 0.055 0.000 0.232 237 D C -2.069 174.187 176.300 -0.074 0.000 1.070 237 D CA -1.953 52.017 54.000 -0.051 0.000 0.839 237 D CB 2.427 43.182 40.800 -0.075 0.000 1.079 237 D HN -0.102 nan 8.370 nan 0.000 0.521 238 P HA -0.115 nan 4.420 nan 0.000 0.213 238 P C 1.782 179.013 177.300 -0.115 0.000 1.170 238 P CA 0.954 63.889 63.100 -0.275 0.000 0.898 238 P CB 0.329 31.562 31.700 -0.779 0.000 0.787 239 L N -1.203 119.967 121.223 -0.088 0.000 2.042 239 L HA -0.193 4.180 4.340 0.055 0.000 0.210 239 L C 2.504 179.430 176.870 0.094 0.000 1.076 239 L CA 1.722 56.569 54.840 0.012 0.000 0.749 239 L CB -1.295 40.718 42.059 -0.077 0.000 0.893 239 L HN -0.029 nan 8.230 nan 0.000 0.432 240 A N -0.269 122.554 122.820 0.005 0.000 1.902 240 A HA -0.131 4.221 4.320 0.055 0.000 0.217 240 A C 2.345 180.088 177.584 0.265 0.000 1.181 240 A CA 1.683 53.757 52.037 0.061 0.000 0.623 240 A CB -0.762 18.161 19.000 -0.129 0.000 0.818 240 A HN 0.185 nan 8.150 nan 0.000 0.443 241 V N -1.396 118.616 119.914 0.162 0.000 2.358 241 V HA -0.266 3.887 4.120 0.055 0.000 0.246 241 V C 2.335 178.530 176.094 0.169 0.000 1.047 241 V CA 2.042 64.438 62.300 0.161 0.000 1.035 241 V CB -1.005 30.885 31.823 0.112 0.000 0.658 241 V HN 0.721 nan 8.190 nan 0.000 0.452 242 Y N 1.448 121.794 120.300 0.077 0.000 2.128 242 Y HA -0.279 4.304 4.550 0.055 0.000 0.284 242 Y C 2.388 178.351 175.900 0.104 0.000 1.154 242 Y CA 1.964 60.120 58.100 0.093 0.000 1.149 242 Y CB -0.532 37.986 38.460 0.097 0.000 0.976 242 Y HN 0.154 nan 8.280 nan 0.000 0.505 243 A N 0.682 123.646 122.820 0.240 0.000 1.877 243 A HA -0.160 4.193 4.320 0.055 0.000 0.216 243 A C 2.439 180.031 177.584 0.013 0.000 1.186 243 A CA 2.156 54.289 52.037 0.160 0.000 0.620 243 A CB -1.647 17.569 19.000 0.360 0.000 0.822 243 A HN 0.662 nan 8.150 nan 0.000 0.443 244 A N -0.578 122.287 122.820 0.075 0.000 1.883 244 A HA -0.053 4.300 4.320 0.055 0.000 0.217 244 A C 2.231 179.769 177.584 -0.077 0.000 1.186 244 A CA 2.017 54.028 52.037 -0.043 0.000 0.624 244 A CB -1.023 18.006 19.000 0.048 0.000 0.822 244 A HN 0.474 nan 8.150 nan 0.000 0.444 245 V N -0.112 119.756 119.914 -0.078 0.000 2.427 245 V HA -0.202 3.951 4.120 0.055 0.000 0.248 245 V C 2.513 178.495 176.094 -0.187 0.000 1.051 245 V CA 2.317 64.544 62.300 -0.122 0.000 1.048 245 V CB -0.630 31.127 31.823 -0.110 0.000 0.666 245 V HN 0.549 nan 8.190 nan 0.000 0.456 246 K N 1.046 121.281 120.400 -0.275 0.000 2.097 246 K HA -0.047 4.306 4.320 0.055 0.000 0.205 246 K C 2.103 178.604 176.600 -0.164 0.000 1.050 246 K CA 1.585 57.697 56.287 -0.291 0.000 0.938 246 K CB -0.685 31.561 32.500 -0.425 0.000 0.718 246 K HN 0.405 nan 8.250 nan 0.000 0.442 247 A N 0.291 123.030 122.820 -0.134 0.000 1.898 247 A HA -0.020 4.332 4.320 0.055 0.000 0.216 247 A C 2.321 179.848 177.584 -0.095 0.000 1.181 247 A CA 1.863 53.838 52.037 -0.103 0.000 0.620 247 A CB -0.920 18.010 19.000 -0.117 0.000 0.819 247 A HN 0.370 nan 8.150 nan 0.000 0.442 248 A N -0.333 122.426 122.820 -0.102 0.000 1.930 248 A HA -0.126 4.227 4.320 0.055 0.000 0.217 248 A C 2.227 179.754 177.584 -0.095 0.000 1.175 248 A CA 1.672 53.657 52.037 -0.088 0.000 0.627 248 A CB -0.439 18.510 19.000 -0.086 0.000 0.815 248 A HN 0.562 nan 8.150 nan 0.000 0.443 249 R N -0.463 119.969 120.500 -0.113 0.000 2.075 249 R HA -0.158 4.215 4.340 0.055 0.000 0.232 249 R C 2.109 178.358 176.300 -0.084 0.000 1.126 249 R CA 1.714 57.748 56.100 -0.109 0.000 0.963 249 R CB -0.236 29.989 30.300 -0.126 0.000 0.858 249 R HN 0.469 nan 8.270 nan 0.000 0.435 250 E N 0.756 120.908 120.200 -0.080 0.000 2.038 250 E HA -0.235 4.148 4.350 0.055 0.000 0.195 250 E C 1.994 178.564 176.600 -0.050 0.000 1.000 250 E CA 1.778 58.142 56.400 -0.060 0.000 0.803 250 E CB -0.181 29.486 29.700 -0.056 0.000 0.750 250 E HN 0.255 nan 8.360 nan 0.000 0.448 251 R N -0.300 120.169 120.500 -0.053 0.000 2.091 251 R HA -0.171 4.202 4.340 0.055 0.000 0.238 251 R C 2.140 178.416 176.300 -0.040 0.000 1.136 251 R CA 1.577 57.651 56.100 -0.042 0.000 0.959 251 R CB -0.400 29.874 30.300 -0.042 0.000 0.856 251 R HN 0.249 nan 8.270 nan 0.000 0.437 252 A N 1.823 124.613 122.820 -0.051 0.000 1.873 252 A HA -0.122 4.231 4.320 0.055 0.000 0.215 252 A C 2.198 179.756 177.584 -0.044 0.000 1.186 252 A CA 1.511 53.517 52.037 -0.052 0.000 0.616 252 A CB -0.667 18.288 19.000 -0.076 0.000 0.823 252 A HN 0.592 nan 8.150 nan 0.000 0.442 253 I N -3.185 117.358 120.570 -0.045 0.000 2.614 253 I HA -0.105 4.098 4.170 0.055 0.000 0.258 253 I C 0.857 176.957 176.117 -0.027 0.000 1.189 253 I CA 1.478 62.756 61.300 -0.036 0.000 1.462 253 I CB -0.482 37.495 38.000 -0.037 0.000 1.092 253 I HN 0.087 nan 8.210 nan 0.000 0.442 254 N N 1.868 120.552 118.700 -0.027 0.000 2.370 254 N HA 0.095 4.867 4.740 0.055 0.000 0.198 254 N C 1.320 176.819 175.510 -0.017 0.000 1.156 254 N CA 0.940 53.978 53.050 -0.020 0.000 0.839 254 N CB 0.602 39.077 38.487 -0.020 0.000 0.989 254 N HN 0.666 nan 8.380 nan 0.000 0.468 255 G N 1.347 110.136 108.800 -0.017 0.000 2.160 255 G HA2 -0.297 3.696 3.960 0.055 0.000 0.251 255 G HA3 -0.297 3.696 3.960 0.055 0.000 0.251 255 G C 0.534 175.428 174.900 -0.009 0.000 1.008 255 G CA 0.212 45.305 45.100 -0.011 0.000 0.724 255 G HN 0.475 nan 8.290 nan 0.000 0.514 256 E N -0.154 120.039 120.200 -0.013 0.000 2.479 256 E HA 0.422 4.805 4.350 0.055 0.000 0.193 256 E C 1.481 178.078 176.600 -0.005 0.000 1.049 256 E CA 0.303 56.697 56.400 -0.010 0.000 0.870 256 E CB 0.333 30.024 29.700 -0.015 0.000 0.944 256 E HN 1.507 nan 8.360 nan 0.000 0.492 257 G N 2.199 110.998 108.800 -0.002 0.000 2.498 257 G HA2 -0.151 3.842 3.960 0.055 0.000 0.651 257 G HA3 -0.151 3.842 3.960 0.055 0.000 0.651 257 G C -2.971 171.934 174.900 0.008 0.000 1.284 257 G CA -0.874 44.233 45.100 0.011 0.000 0.950 257 G HN -0.058 nan 8.290 nan 0.000 0.511 258 P HA 0.651 nan 4.420 nan 0.000 0.281 258 P C -0.563 176.782 177.300 0.074 0.000 1.281 258 P CA -0.032 63.101 63.100 0.055 0.000 0.811 258 P CB 1.790 33.603 31.700 0.188 0.000 1.154 259 T N 0.148 114.759 114.554 0.094 0.000 2.923 259 T HA 0.432 4.815 4.350 0.055 0.000 0.311 259 T C -1.038 173.759 174.700 0.162 0.000 1.183 259 T CA -0.327 61.828 62.100 0.092 0.000 1.020 259 T CB 1.104 69.987 68.868 0.024 0.000 1.165 259 T HN 0.313 nan 8.240 nan 0.000 0.482 260 L N 3.045 124.363 121.223 0.158 0.000 2.329 260 L HA 0.791 5.164 4.340 0.055 0.000 0.279 260 L C -1.503 175.458 176.870 0.151 0.000 1.014 260 L CA -0.531 54.423 54.840 0.191 0.000 0.814 260 L CB 0.771 42.928 42.059 0.163 0.000 1.257 260 L HN 0.666 nan 8.230 nan 0.000 0.424 261 I N 4.353 125.012 120.570 0.149 0.000 2.447 261 I HA 0.392 4.594 4.170 0.055 0.000 0.287 261 I C -0.694 175.509 176.117 0.144 0.000 1.023 261 I CA -0.510 60.863 61.300 0.123 0.000 1.083 261 I CB 1.995 40.042 38.000 0.077 0.000 1.245 261 I HN 0.639 nan 8.210 nan 0.000 0.434 262 E N 5.444 125.728 120.200 0.139 0.000 2.133 262 E HA 0.387 4.770 4.350 0.055 0.000 0.274 262 E C -0.817 175.863 176.600 0.133 0.000 0.930 262 E CA -0.522 55.956 56.400 0.130 0.000 0.770 262 E CB 1.383 31.143 29.700 0.099 0.000 1.104 262 E HN 0.627 nan 8.360 nan 0.000 0.403 263 T N 2.575 117.210 114.554 0.134 0.000 2.771 263 T HA 0.400 4.783 4.350 0.055 0.000 0.281 263 T C 0.135 174.915 174.700 0.135 0.000 0.982 263 T CA -0.850 61.332 62.100 0.136 0.000 0.978 263 T CB 0.511 69.462 68.868 0.139 0.000 0.930 263 T HN 0.375 nan 8.240 nan 0.000 0.447 264 L N 4.788 126.096 121.223 0.143 0.000 2.295 264 L HA 0.491 4.864 4.340 0.055 0.000 0.288 264 L C 0.686 177.697 176.870 0.235 0.000 1.079 264 L CA -0.785 54.160 54.840 0.175 0.000 0.830 264 L CB -0.425 41.725 42.059 0.153 0.000 1.200 264 L HN 0.981 nan 8.230 nan 0.000 0.438 265 C N 1.274 120.735 119.300 0.268 0.000 3.274 265 C HA 0.789 5.282 4.460 0.055 0.000 0.371 265 C C -0.811 174.395 174.990 0.360 0.000 2.432 265 C CA -1.123 58.088 59.018 0.322 0.000 1.291 265 C CB 2.070 29.909 27.740 0.164 0.000 2.851 265 C HN 0.595 nan 8.230 nan 0.000 0.456 266 F N 1.268 121.193 119.950 -0.042 0.000 2.652 266 F HA 0.547 5.107 4.527 0.054 0.000 0.320 266 F C -0.512 175.098 175.800 -0.317 0.000 1.115 266 F CA -0.519 57.300 58.000 -0.300 0.000 1.053 266 F CB 1.197 39.692 39.000 -0.841 0.000 1.297 266 F HN 0.937 nan 8.300 nan 0.000 0.471 267 R N 3.698 123.800 120.500 -0.664 0.000 2.404 267 R HA 0.403 4.776 4.340 0.055 0.000 0.291 267 R C -1.087 174.863 176.300 -0.584 0.000 1.025 267 R CA -0.535 55.239 56.100 -0.543 0.000 0.991 267 R CB 0.618 30.701 30.300 -0.361 0.000 1.053 267 R HN 0.584 nan 8.270 nan 0.000 0.479 268 Y N 1.805 121.984 120.300 -0.202 0.000 2.550 268 Y HA 0.202 4.785 4.550 0.055 0.000 0.351 268 Y C 1.282 177.096 175.900 -0.143 0.000 1.160 268 Y CA 0.320 58.347 58.100 -0.122 0.000 1.337 268 Y CB -0.888 37.578 38.460 0.011 0.000 1.196 268 Y HN 1.089 nan 8.280 nan 0.000 0.498 269 G N 1.115 109.841 108.800 -0.124 0.000 2.901 269 G HA2 -0.191 3.802 3.960 0.055 0.000 0.654 269 G HA3 -0.191 3.802 3.960 0.055 0.000 0.654 269 G C -2.263 172.612 174.900 -0.042 0.000 1.550 269 G CA -0.692 44.342 45.100 -0.110 0.000 0.978 269 G HN 0.251 nan 8.290 nan 0.000 0.566 270 P HA 0.298 nan 4.420 nan 0.000 0.346 270 P C 0.848 178.115 177.300 -0.056 0.000 1.325 270 P CA 0.372 63.439 63.100 -0.056 0.000 0.803 270 P CB 0.718 32.405 31.700 -0.022 0.000 1.856 271 H N -0.429 118.583 119.070 -0.096 0.000 2.266 271 H HA 0.068 4.656 4.556 0.055 0.000 0.308 271 H C 0.605 175.889 175.328 -0.073 0.000 1.057 271 H CA 2.160 58.163 56.048 -0.076 0.000 1.330 271 H CB -0.582 29.146 29.762 -0.057 0.000 1.400 271 H HN 0.481 nan 8.280 nan 0.000 0.503 288 N N 1.208 119.969 118.700 0.100 0.000 2.503 288 N HA -0.219 4.554 4.740 0.055 0.000 0.189 288 N C 1.641 177.207 175.510 0.093 0.000 1.048 288 N CA 1.234 54.325 53.050 0.069 0.000 0.905 288 N CB 0.114 38.625 38.487 0.039 0.000 0.951 288 N HN 0.300 nan 8.380 nan 0.000 0.446 289 E N -0.143 120.135 120.200 0.131 0.000 2.031 289 E HA -0.193 4.190 4.350 0.055 0.000 0.193 289 E C 1.109 177.757 176.600 0.079 0.000 0.994 289 E CA 1.363 57.812 56.400 0.081 0.000 0.800 289 E CB -0.130 29.616 29.700 0.077 0.000 0.752 289 E HN 0.441 nan 8.360 nan 0.000 0.447 290 W N 0.509 121.815 121.300 0.010 0.000 2.525 290 W HA 0.059 4.751 4.660 0.054 0.000 0.259 290 W C 2.286 178.886 176.519 0.136 0.000 1.253 290 W CA 0.850 58.242 57.345 0.078 0.000 1.262 290 W CB -0.413 29.127 29.460 0.133 0.000 1.122 290 W HN 0.215 nan 8.180 nan 0.000 0.607 291 A N 1.010 123.975 122.820 0.241 0.000 2.032 291 A HA -0.231 4.122 4.320 0.055 0.000 0.221 291 A C 2.106 179.761 177.584 0.119 0.000 1.165 291 A CA 2.841 54.939 52.037 0.102 0.000 0.645 291 A CB -0.960 18.048 19.000 0.013 0.000 0.807 291 A HN 0.275 nan 8.150 nan 0.000 0.453 292 K N -1.223 119.232 120.400 0.092 0.000 2.314 292 K HA 0.247 4.600 4.320 0.055 0.000 0.198 292 K C 1.961 178.598 176.600 0.061 0.000 1.045 292 K CA 1.618 57.939 56.287 0.057 0.000 0.988 292 K CB -1.067 31.441 32.500 0.013 0.000 0.783 292 K HN 0.722 nan 8.250 nan 0.000 0.484 293 K N 1.694 122.143 120.400 0.081 0.000 2.444 293 K HA 0.069 4.422 4.320 0.055 0.000 0.193 293 K C 0.598 177.307 176.600 0.181 0.000 1.024 293 K CA 0.295 56.619 56.287 0.062 0.000 1.077 293 K CB -0.603 31.851 32.500 -0.076 0.000 0.833 293 K HN 0.609 nan 8.250 nan 0.000 0.517 294 D N 1.141 121.692 120.400 0.252 0.000 2.488 294 D HA -0.016 4.657 4.640 0.055 0.000 0.238 294 D C -1.330 175.070 176.300 0.167 0.000 1.138 294 D CA -1.667 52.510 54.000 0.295 0.000 0.873 294 D CB 1.604 42.592 40.800 0.313 0.000 1.183 294 D HN 0.111 nan 8.370 nan 0.000 0.458 295 P HA -0.106 nan 4.420 nan 0.000 0.217 295 P C 1.932 179.269 177.300 0.062 0.000 1.151 295 P CA 0.703 63.837 63.100 0.057 0.000 0.828 295 P CB 0.355 32.055 31.700 0.001 0.000 0.788 296 L N -0.717 120.552 121.223 0.076 0.000 2.083 296 L HA -0.118 4.255 4.340 0.055 0.000 0.209 296 L C 2.769 179.691 176.870 0.086 0.000 1.083 296 L CA 1.174 56.054 54.840 0.067 0.000 0.752 296 L CB -1.057 41.048 42.059 0.076 0.000 0.899 296 L HN -0.154 nan 8.230 nan 0.000 0.433 297 V N 0.768 120.743 119.914 0.101 0.000 2.237 297 V HA -0.308 3.845 4.120 0.055 0.000 0.245 297 V C 2.720 178.865 176.094 0.086 0.000 1.046 297 V CA 2.396 64.750 62.300 0.090 0.000 1.007 297 V CB -0.777 31.101 31.823 0.092 0.000 0.638 297 V HN 0.597 nan 8.190 nan 0.000 0.445 298 R N -0.506 120.050 120.500 0.093 0.000 2.096 298 R HA -0.185 4.188 4.340 0.055 0.000 0.235 298 R C 2.228 178.608 176.300 0.133 0.000 1.127 298 R CA 2.084 58.237 56.100 0.089 0.000 0.968 298 R CB -0.774 29.563 30.300 0.063 0.000 0.861 298 R HN 0.400 nan 8.270 nan 0.000 0.440 299 F N 1.924 121.854 119.950 -0.033 0.000 2.259 299 F HA 0.080 4.640 4.527 0.055 0.000 0.298 299 F C 2.704 178.486 175.800 -0.031 0.000 1.088 299 F CA 0.901 58.881 58.000 -0.033 0.000 1.358 299 F CB -0.170 38.755 39.000 -0.125 0.000 1.040 299 F HN -0.062 nan 8.300 nan 0.000 0.505 300 R N 0.582 121.071 120.500 -0.019 0.000 2.070 300 R HA -0.170 4.202 4.340 0.055 0.000 0.233 300 R C 2.238 178.516 176.300 -0.038 0.000 1.137 300 R CA 1.857 57.886 56.100 -0.119 0.000 0.945 300 R CB -0.202 30.090 30.300 -0.013 0.000 0.845 300 R HN 0.168 nan 8.270 nan 0.000 0.430 301 K N -0.282 120.131 120.400 0.022 0.000 2.074 301 K HA -0.217 4.136 4.320 0.055 0.000 0.209 301 K C 1.977 178.584 176.600 0.012 0.000 1.048 301 K CA 1.803 58.109 56.287 0.032 0.000 0.926 301 K CB -0.428 32.102 32.500 0.051 0.000 0.713 301 K HN 0.154 nan 8.250 nan 0.000 0.444 302 F N 1.942 121.788 119.950 -0.172 0.000 2.091 302 F HA -0.206 4.354 4.527 0.055 0.000 0.299 302 F C 1.763 177.407 175.800 -0.260 0.000 1.103 302 F CA 1.500 59.359 58.000 -0.236 0.000 1.228 302 F CB -0.275 38.504 39.000 -0.368 0.000 0.984 302 F HN -0.100 nan 8.300 nan 0.000 0.477 303 L N -0.221 120.746 121.223 -0.427 0.000 2.109 303 L HA -0.131 4.242 4.340 0.055 0.000 0.207 303 L C 2.355 179.115 176.870 -0.183 0.000 1.086 303 L CA 1.291 55.881 54.840 -0.416 0.000 0.760 303 L CB -0.772 41.115 42.059 -0.287 0.000 0.910 303 L HN 0.172 nan 8.230 nan 0.000 0.437 304 E N 0.650 120.813 120.200 -0.061 0.000 2.110 304 E HA -0.193 4.190 4.350 0.055 0.000 0.193 304 E C 2.199 178.763 176.600 -0.060 0.000 0.988 304 E CA 1.154 57.557 56.400 0.006 0.000 0.804 304 E CB -0.168 29.568 29.700 0.060 0.000 0.745 304 E HN 0.474 nan 8.360 nan 0.000 0.458 305 A N 1.111 123.868 122.820 -0.105 0.000 2.216 305 A HA -0.120 4.232 4.320 0.055 0.000 0.214 305 A C 1.711 179.208 177.584 -0.146 0.000 1.160 305 A CA 0.945 52.920 52.037 -0.104 0.000 0.725 305 A CB -0.059 18.884 19.000 -0.094 0.000 0.784 305 A HN 0.010 nan 8.150 nan 0.000 0.472 306 K N -1.510 118.766 120.400 -0.207 0.000 2.373 306 K HA 0.258 4.611 4.320 0.055 0.000 0.202 306 K C 0.865 177.389 176.600 -0.128 0.000 1.025 306 K CA 0.369 56.531 56.287 -0.210 0.000 1.115 306 K CB 0.272 32.560 32.500 -0.355 0.000 0.858 306 K HN 0.512 nan 8.250 nan 0.000 0.525 307 G N 1.813 110.561 108.800 -0.087 0.000 2.225 307 G HA2 -0.264 3.729 3.960 0.055 0.000 0.267 307 G HA3 -0.264 3.729 3.960 0.055 0.000 0.267 307 G C 0.475 175.356 174.900 -0.033 0.000 1.024 307 G CA 0.249 45.320 45.100 -0.049 0.000 0.784 307 G HN 0.317 nan 8.290 nan 0.000 0.507 308 L N -1.909 119.299 121.223 -0.025 0.000 2.616 308 L HA 0.378 4.751 4.340 0.055 0.000 0.229 308 L C 1.240 178.217 176.870 0.178 0.000 1.110 308 L CA -0.237 54.620 54.840 0.029 0.000 0.884 308 L CB 0.221 42.262 42.059 -0.031 0.000 1.115 308 L HN 0.470 nan 8.230 nan 0.000 0.481 309 W N 0.405 121.654 121.300 -0.084 0.000 2.975 309 W HA 0.518 5.212 4.660 0.055 0.000 0.342 309 W C -0.943 175.556 176.519 -0.033 0.000 1.168 309 W CA -0.477 56.839 57.345 -0.049 0.000 1.141 309 W CB 2.292 31.720 29.460 -0.052 0.000 1.445 309 W HN -0.143 nan 8.180 nan 0.000 0.560 310 S N 0.257 115.484 115.700 -0.789 0.000 2.565 310 S HA 0.151 4.654 4.470 0.055 0.000 0.274 310 S C 0.008 174.279 174.600 -0.549 0.000 1.144 310 S CA -0.671 57.256 58.200 -0.456 0.000 0.849 310 S CB 1.869 64.889 63.200 -0.300 0.000 1.103 310 S HN 0.632 nan 8.310 nan 0.000 0.455 311 E N 1.287 121.353 120.200 -0.224 0.000 2.097 311 E HA -0.212 4.171 4.350 0.055 0.000 0.196 311 E C 1.442 177.937 176.600 -0.176 0.000 1.000 311 E CA 1.840 58.163 56.400 -0.129 0.000 0.804 311 E CB -0.195 29.480 29.700 -0.042 0.000 0.740 311 E HN 0.787 nan 8.360 nan 0.000 0.454 312 E N 0.906 120.990 120.200 -0.192 0.000 2.070 312 E HA -0.230 4.153 4.350 0.055 0.000 0.197 312 E C 2.080 178.546 176.600 -0.224 0.000 1.004 312 E CA 1.266 57.568 56.400 -0.165 0.000 0.805 312 E CB -0.109 29.505 29.700 -0.143 0.000 0.744 312 E HN 0.333 nan 8.360 nan 0.000 0.451 313 E N 0.615 120.571 120.200 -0.406 0.000 2.077 313 E HA -0.224 4.159 4.350 0.055 0.000 0.193 313 E C 2.122 178.475 176.600 -0.412 0.000 0.989 313 E CA 1.001 57.093 56.400 -0.514 0.000 0.800 313 E CB -0.040 29.099 29.700 -0.935 0.000 0.746 313 E HN 0.249 nan 8.360 nan 0.000 0.452 314 E N 0.635 120.581 120.200 -0.424 0.000 2.106 314 E HA -0.167 4.215 4.350 0.055 0.000 0.192 314 E C 1.776 178.433 176.600 0.095 0.000 0.984 314 E CA 0.803 57.277 56.400 0.123 0.000 0.806 314 E CB 0.163 30.096 29.700 0.390 0.000 0.750 314 E HN 0.137 nan 8.360 nan 0.000 0.458 315 N N 0.755 119.457 118.700 0.004 0.000 2.331 315 N HA -0.093 4.680 4.740 0.055 0.000 0.180 315 N C 1.349 176.869 175.510 0.016 0.000 1.019 315 N CA 0.583 53.643 53.050 0.017 0.000 0.881 315 N CB -0.210 38.273 38.487 -0.007 0.000 0.972 315 N HN 0.216 nan 8.380 nan 0.000 0.435 316 N N 0.845 119.543 118.700 -0.004 0.000 2.080 316 N HA -0.077 4.695 4.740 0.055 0.000 0.189 316 N C 1.964 177.513 175.510 0.064 0.000 1.036 316 N CA 0.738 53.797 53.050 0.014 0.000 0.846 316 N CB -0.577 37.904 38.487 -0.010 0.000 1.015 316 N HN -0.004 nan 8.380 nan 0.000 0.423 317 V N 2.228 122.208 119.914 0.110 0.000 2.332 317 V HA -0.186 3.967 4.120 0.055 0.000 0.248 317 V C 2.367 178.533 176.094 0.120 0.000 1.055 317 V CA 1.210 63.622 62.300 0.186 0.000 1.038 317 V CB -0.485 31.516 31.823 0.298 0.000 0.651 317 V HN 0.240 nan 8.190 nan 0.000 0.450 318 I N -0.121 120.506 120.570 0.095 0.000 2.163 318 I HA -0.217 3.986 4.170 0.055 0.000 0.243 318 I C 2.710 178.822 176.117 -0.010 0.000 1.085 318 I CA 1.480 62.801 61.300 0.036 0.000 1.347 318 I CB -0.435 37.597 38.000 0.054 0.000 1.044 318 I HN 0.342 nan 8.210 nan 0.000 0.408 319 E N 0.365 120.571 120.200 0.010 0.000 2.072 319 E HA -0.266 4.117 4.350 0.055 0.000 0.191 319 E C 1.978 178.576 176.600 -0.003 0.000 0.985 319 E CA 0.999 57.399 56.400 -0.000 0.000 0.801 319 E CB -0.444 29.261 29.700 0.009 0.000 0.750 319 E HN 0.551 nan 8.360 nan 0.000 0.452 320 Q N 0.360 120.175 119.800 0.026 0.000 2.096 320 Q HA -0.161 4.211 4.340 0.055 0.000 0.204 320 Q C 2.040 178.038 176.000 -0.002 0.000 0.982 320 Q CA 1.678 57.517 55.803 0.060 0.000 0.850 320 Q CB -0.063 28.762 28.738 0.144 0.000 0.901 320 Q HN 0.231 nan 8.270 nan 0.000 0.422 321 A N 1.135 123.848 122.820 -0.179 0.000 1.877 321 A HA -0.210 4.143 4.320 0.055 0.000 0.216 321 A C 1.971 179.392 177.584 -0.271 0.000 1.186 321 A CA 1.705 53.388 52.037 -0.590 0.000 0.620 321 A CB -0.418 18.059 19.000 -0.871 0.000 0.822 321 A HN 0.325 nan 8.150 nan 0.000 0.443 322 K N -0.599 119.711 120.400 -0.149 0.000 2.063 322 K HA -0.209 4.144 4.320 0.055 0.000 0.208 322 K C 2.146 178.727 176.600 -0.032 0.000 1.048 322 K CA 1.621 57.864 56.287 -0.075 0.000 0.928 322 K CB -0.174 32.296 32.500 -0.049 0.000 0.713 322 K HN 0.711 nan 8.250 nan 0.000 0.442 323 E N 1.307 121.497 120.200 -0.017 0.000 2.051 323 E HA -0.211 4.172 4.350 0.055 0.000 0.192 323 E C 1.744 178.361 176.600 0.029 0.000 0.991 323 E CA 1.353 57.758 56.400 0.009 0.000 0.799 323 E CB 0.165 29.876 29.700 0.018 0.000 0.748 323 E HN 0.309 nan 8.360 nan 0.000 0.449 324 E N 0.213 120.439 120.200 0.044 0.000 2.150 324 E HA -0.169 4.214 4.350 0.055 0.000 0.193 324 E C 2.245 178.906 176.600 0.102 0.000 0.985 324 E CA 0.923 57.370 56.400 0.079 0.000 0.814 324 E CB -0.087 29.695 29.700 0.137 0.000 0.752 324 E HN 0.405 nan 8.360 nan 0.000 0.466 325 I N 1.406 122.033 120.570 0.095 0.000 2.252 325 I HA -0.257 3.945 4.170 0.055 0.000 0.245 325 I C 2.648 178.873 176.117 0.179 0.000 1.102 325 I CA 1.079 62.502 61.300 0.205 0.000 1.385 325 I CB -0.166 37.912 38.000 0.129 0.000 1.064 325 I HN 0.018 nan 8.210 nan 0.000 0.414 326 K N 0.964 121.406 120.400 0.070 0.000 2.057 326 K HA -0.265 4.088 4.320 0.055 0.000 0.207 326 K C 2.088 178.719 176.600 0.052 0.000 1.049 326 K CA 1.772 58.078 56.287 0.032 0.000 0.931 326 K CB 0.024 32.528 32.500 0.006 0.000 0.714 326 K HN 0.075 nan 8.250 nan 0.000 0.440 327 E N 0.496 120.733 120.200 0.061 0.000 2.106 327 E HA -0.082 4.301 4.350 0.055 0.000 0.192 327 E C 1.586 178.234 176.600 0.079 0.000 0.984 327 E CA 1.408 57.836 56.400 0.046 0.000 0.806 327 E CB -0.175 29.541 29.700 0.027 0.000 0.750 327 E HN 0.386 nan 8.360 nan 0.000 0.458 328 A N 0.346 123.264 122.820 0.163 0.000 1.930 328 A HA -0.101 4.252 4.320 0.055 0.000 0.217 328 A C 2.213 180.029 177.584 0.387 0.000 1.175 328 A CA 1.324 53.522 52.037 0.267 0.000 0.627 328 A CB -0.603 18.556 19.000 0.266 0.000 0.815 328 A HN 0.375 nan 8.150 nan 0.000 0.443 329 I N -0.368 120.391 120.570 0.316 0.000 2.614 329 I HA -0.136 4.067 4.170 0.055 0.000 0.258 329 I C 2.114 178.273 176.117 0.070 0.000 1.189 329 I CA 1.474 62.841 61.300 0.112 0.000 1.462 329 I CB -0.209 37.715 38.000 -0.126 0.000 1.092 329 I HN 0.365 nan 8.210 nan 0.000 0.442 330 K N 0.251 120.690 120.400 0.064 0.000 2.044 330 K HA -0.128 4.225 4.320 0.055 0.000 0.204 330 K C 2.118 178.732 176.600 0.023 0.000 1.049 330 K CA 0.982 57.283 56.287 0.023 0.000 0.945 330 K CB -0.001 32.502 32.500 0.005 0.000 0.724 330 K HN 0.181 nan 8.250 nan 0.000 0.440 331 K N 0.254 120.667 120.400 0.022 0.000 2.097 331 K HA -0.118 4.235 4.320 0.055 0.000 0.206 331 K C 2.116 178.773 176.600 0.095 0.000 1.049 331 K CA 1.248 57.511 56.287 -0.040 0.000 0.933 331 K CB -0.137 32.203 32.500 -0.266 0.000 0.717 331 K HN 0.191 nan 8.250 nan 0.000 0.442 332 A N 1.807 124.756 122.820 0.216 0.000 1.933 332 A HA -0.200 4.153 4.320 0.055 0.000 0.218 332 A C 1.649 179.274 177.584 0.068 0.000 1.175 332 A CA 1.750 53.906 52.037 0.199 0.000 0.628 332 A CB -0.287 18.843 19.000 0.217 0.000 0.814 332 A HN 0.193 nan 8.150 nan 0.000 0.444 333 D N -0.275 120.153 120.400 0.047 0.000 2.224 333 D HA -0.066 4.607 4.640 0.055 0.000 0.205 333 D C 1.224 177.527 176.300 0.006 0.000 0.965 333 D CA 0.909 54.919 54.000 0.017 0.000 0.852 333 D CB -0.165 40.638 40.800 0.005 0.000 0.947 333 D HN 0.656 nan 8.370 nan 0.000 0.494 334 E N 0.160 120.359 120.200 -0.000 0.000 2.437 334 E HA 0.046 4.429 4.350 0.055 0.000 0.189 334 E C -0.090 176.494 176.600 -0.026 0.000 1.054 334 E CA 0.049 56.439 56.400 -0.016 0.000 0.874 334 E CB 0.402 30.084 29.700 -0.031 0.000 1.011 334 E HN -0.008 nan 8.360 nan 0.000 0.474 335 T N 3.154 117.689 114.554 -0.032 0.000 2.794 335 T HA 0.197 4.580 4.350 0.055 0.000 0.296 335 T C -2.255 172.425 174.700 -0.033 0.000 0.949 335 T CA -1.428 60.621 62.100 -0.085 0.000 1.101 335 T CB 0.913 69.651 68.868 -0.216 0.000 0.905 335 T HN -0.073 nan 8.240 nan 0.000 0.516 336 P HA 0.088 nan 4.420 nan 0.000 0.264 336 P C -0.026 177.370 177.300 0.160 0.000 1.193 336 P CA -0.150 62.988 63.100 0.065 0.000 0.763 336 P CB 0.383 32.118 31.700 0.059 0.000 0.810 337 K N 2.922 123.401 120.400 0.130 0.000 2.489 337 K HA -0.013 4.340 4.320 0.055 0.000 0.278 337 K C 0.434 177.114 176.600 0.134 0.000 1.000 337 K CA 0.189 56.563 56.287 0.145 0.000 1.012 337 K CB 0.194 32.744 32.500 0.084 0.000 0.903 337 K HN 0.486 nan 8.250 nan 0.000 0.485 338 Q N 2.070 121.913 119.800 0.072 0.000 2.395 338 Q HA 0.043 4.415 4.340 0.055 0.000 0.271 338 Q C -0.477 175.547 176.000 0.040 0.000 1.026 338 Q CA 0.685 56.517 55.803 0.047 0.000 0.900 338 Q CB 0.707 29.394 28.738 -0.085 0.000 1.266 338 Q HN 0.288 nan 8.270 nan 0.000 0.430 339 K N 0.713 121.138 120.400 0.040 0.000 2.340 339 K HA 0.264 4.616 4.320 0.055 0.000 0.244 339 K C 0.506 177.059 176.600 -0.079 0.000 0.973 339 K CA -0.656 55.626 56.287 -0.008 0.000 0.828 339 K CB 1.742 34.244 32.500 0.005 0.000 1.226 339 K HN 0.265 nan 8.250 nan 0.000 0.437 340 V N 0.927 120.754 119.914 -0.144 0.000 2.392 340 V HA -0.276 3.877 4.120 0.055 0.000 0.249 340 V C 2.221 178.157 176.094 -0.263 0.000 1.059 340 V CA 2.538 64.658 62.300 -0.299 0.000 1.051 340 V CB -1.038 30.381 31.823 -0.673 0.000 0.658 340 V HN 1.032 nan 8.190 nan 0.000 0.455 341 T N -1.836 112.583 114.554 -0.226 0.000 2.759 341 T HA -0.249 4.134 4.350 0.055 0.000 0.269 341 T C 1.519 176.185 174.700 -0.057 0.000 1.042 341 T CA 1.686 63.630 62.100 -0.260 0.000 1.140 341 T CB -0.455 68.177 68.868 -0.392 0.000 0.864 341 T HN 0.465 nan 8.240 nan 0.000 0.455 342 D N 1.668 122.023 120.400 -0.075 0.000 2.097 342 D HA 0.018 4.691 4.640 0.055 0.000 0.197 342 D C 2.252 178.410 176.300 -0.236 0.000 0.984 342 D CA 0.853 54.782 54.000 -0.119 0.000 0.826 342 D CB -0.384 40.367 40.800 -0.082 0.000 0.973 342 D HN 0.360 nan 8.370 nan 0.000 0.460 343 L N 0.629 121.723 121.223 -0.216 0.000 2.083 343 L HA -0.130 4.243 4.340 0.055 0.000 0.209 343 L C 2.578 179.365 176.870 -0.138 0.000 1.083 343 L CA 0.734 55.447 54.840 -0.212 0.000 0.752 343 L CB -0.324 41.632 42.059 -0.172 0.000 0.899 343 L HN 0.010 nan 8.230 nan 0.000 0.433 344 I N -0.367 120.154 120.570 -0.082 0.000 2.315 344 I HA -0.247 3.956 4.170 0.055 0.000 0.248 344 I C 2.788 178.945 176.117 0.067 0.000 1.117 344 I CA 1.426 62.735 61.300 0.015 0.000 1.404 344 I CB -0.290 37.761 38.000 0.086 0.000 1.071 344 I HN 0.337 nan 8.210 nan 0.000 0.419 345 S N 1.849 117.593 115.700 0.074 0.000 2.402 345 S HA -0.121 4.382 4.470 0.055 0.000 0.229 345 S C 1.822 176.413 174.600 -0.016 0.000 1.021 345 S CA 0.870 59.099 58.200 0.048 0.000 0.974 345 S CB -0.776 62.466 63.200 0.071 0.000 0.800 345 S HN 0.644 nan 8.310 nan 0.000 0.484 346 I N -2.741 117.775 120.570 -0.090 0.000 3.810 346 I HA 0.273 4.475 4.170 0.055 0.000 0.322 346 I C 1.755 177.808 176.117 -0.108 0.000 1.288 346 I CA -0.090 61.143 61.300 -0.113 0.000 1.143 346 I CB -0.263 37.609 38.000 -0.213 0.000 1.012 346 I HN 0.096 nan 8.210 nan 0.000 0.423 347 M N 1.088 120.643 119.600 -0.075 0.000 2.193 347 M HA 0.223 4.736 4.480 0.055 0.000 0.265 347 M C 0.351 176.420 176.300 -0.386 0.000 1.071 347 M CA 1.411 56.604 55.300 -0.178 0.000 1.140 347 M CB -0.491 32.098 32.600 -0.019 0.000 1.369 347 M HN 0.258 nan 8.290 nan 0.000 0.423 348 F N -1.545 118.391 119.950 -0.023 0.000 2.692 348 F HA 0.223 4.783 4.527 0.055 0.000 0.320 348 F C 1.422 177.211 175.800 -0.019 0.000 1.123 348 F CA -0.863 57.127 58.000 -0.016 0.000 0.961 348 F CB 1.070 40.063 39.000 -0.010 0.000 1.383 348 F HN -0.083 nan 8.300 nan 0.000 0.483 349 E N 0.390 120.719 120.200 0.214 0.000 2.060 349 E HA -0.082 4.301 4.350 0.055 0.000 0.189 349 E C 0.047 176.698 176.600 0.084 0.000 0.974 349 E CA 0.683 57.146 56.400 0.105 0.000 0.808 349 E CB 0.213 29.961 29.700 0.080 0.000 0.768 349 E HN 0.570 nan 8.360 nan 0.000 0.453 350 E N 1.178 121.434 120.200 0.094 0.000 2.121 350 E HA 0.199 4.582 4.350 0.055 0.000 0.255 350 E C -0.855 175.721 176.600 -0.041 0.000 0.906 350 E CA -0.357 56.051 56.400 0.014 0.000 0.745 350 E CB 0.616 30.311 29.700 -0.008 0.000 1.155 350 E HN 0.165 nan 8.360 nan 0.000 0.424 351 L N 6.441 127.646 121.223 -0.030 0.000 2.578 351 L HA 0.088 4.461 4.340 0.055 0.000 0.279 351 L C -1.666 175.100 176.870 -0.172 0.000 1.227 351 L CA -1.071 53.726 54.840 -0.072 0.000 0.900 351 L CB -0.166 41.868 42.059 -0.041 0.000 1.144 351 L HN 0.465 nan 8.230 nan 0.000 0.496 352 P HA -0.037 nan 4.420 nan 0.000 0.274 352 P C 0.645 177.917 177.300 -0.047 0.000 1.237 352 P CA -0.450 62.512 63.100 -0.230 0.000 0.793 352 P CB 0.737 32.207 31.700 -0.385 0.000 0.977 353 F N 3.208 123.096 119.950 -0.103 0.000 2.048 353 F HA -0.376 4.184 4.527 0.055 0.000 0.296 353 F C 2.109 177.896 175.800 -0.021 0.000 1.109 353 F CA 2.849 60.818 58.000 -0.052 0.000 1.214 353 F CB -0.966 38.008 39.000 -0.043 0.000 0.963 353 F HN 0.375 nan 8.300 nan 0.000 0.491 354 N N 1.119 119.811 118.700 -0.013 0.000 2.094 354 N HA -0.263 4.510 4.740 0.055 0.000 0.191 354 N C 1.889 177.330 175.510 -0.114 0.000 1.023 354 N CA 2.464 55.457 53.050 -0.094 0.000 0.857 354 N CB -1.275 37.242 38.487 0.050 0.000 1.013 354 N HN 0.506 nan 8.380 nan 0.000 0.426 355 L N 0.107 121.298 121.223 -0.052 0.000 2.217 355 L HA 0.034 4.407 4.340 0.055 0.000 0.211 355 L C 2.530 179.400 176.870 -0.000 0.000 1.107 355 L CA 0.767 55.612 54.840 0.009 0.000 0.783 355 L CB -0.194 41.904 42.059 0.065 0.000 0.919 355 L HN 0.158 nan 8.230 nan 0.000 0.442 356 K N 0.038 120.376 120.400 -0.102 0.000 2.025 356 K HA -0.167 4.186 4.320 0.055 0.000 0.207 356 K C 1.927 178.467 176.600 -0.101 0.000 1.049 356 K CA 1.209 57.433 56.287 -0.104 0.000 0.933 356 K CB -0.047 32.359 32.500 -0.157 0.000 0.714 356 K HN 0.324 nan 8.250 nan 0.000 0.438 357 E N 1.124 121.158 120.200 -0.276 0.000 2.023 357 E HA -0.238 4.145 4.350 0.055 0.000 0.196 357 E C 2.199 178.769 176.600 -0.050 0.000 1.003 357 E CA 1.411 57.671 56.400 -0.233 0.000 0.809 357 E CB -0.010 29.469 29.700 -0.370 0.000 0.755 357 E HN 0.297 nan 8.360 nan 0.000 0.449 358 Q N -0.477 119.322 119.800 -0.002 0.000 2.181 358 Q HA -0.216 4.157 4.340 0.055 0.000 0.205 358 Q C 1.927 178.051 176.000 0.207 0.000 0.980 358 Q CA 1.387 57.263 55.803 0.122 0.000 0.862 358 Q CB -0.228 28.591 28.738 0.135 0.000 0.905 358 Q HN 0.366 nan 8.270 nan 0.000 0.429 359 Y N 1.669 121.997 120.300 0.047 0.000 2.181 359 Y HA -0.243 4.340 4.550 0.055 0.000 0.288 359 Y C 1.955 177.893 175.900 0.063 0.000 1.146 359 Y CA 1.473 59.606 58.100 0.056 0.000 1.164 359 Y CB 0.227 38.690 38.460 0.005 0.000 0.982 359 Y HN 0.048 nan 8.280 nan 0.000 0.515 360 E N 0.115 120.436 120.200 0.202 0.000 2.072 360 E HA -0.165 4.218 4.350 0.055 0.000 0.191 360 E C 2.351 178.949 176.600 -0.004 0.000 0.985 360 E CA 1.031 57.495 56.400 0.106 0.000 0.801 360 E CB -0.439 29.306 29.700 0.076 0.000 0.750 360 E HN 0.451 nan 8.360 nan 0.000 0.452 361 I N 0.608 121.163 120.570 -0.025 0.000 2.118 361 I HA -0.296 3.907 4.170 0.055 0.000 0.241 361 I C 2.322 178.297 176.117 -0.237 0.000 1.070 361 I CA 1.584 62.800 61.300 -0.139 0.000 1.327 361 I CB -1.292 36.595 38.000 -0.189 0.000 1.034 361 I HN 0.116 nan 8.210 nan 0.000 0.405 362 Y N 0.639 120.865 120.300 -0.123 0.000 2.337 362 Y HA -0.120 4.463 4.550 0.055 0.000 0.293 362 Y C 2.609 178.396 175.900 -0.188 0.000 1.123 362 Y CA 1.224 59.233 58.100 -0.151 0.000 1.201 362 Y CB -0.367 37.987 38.460 -0.177 0.000 1.011 362 Y HN 0.137 nan 8.280 nan 0.000 0.545 363 K N 0.565 120.887 120.400 -0.130 0.000 2.097 363 K HA -0.256 4.097 4.320 0.055 0.000 0.206 363 K C 1.971 178.534 176.600 -0.062 0.000 1.049 363 K CA 1.748 57.947 56.287 -0.147 0.000 0.933 363 K CB 0.029 32.446 32.500 -0.139 0.000 0.717 363 K HN 0.186 nan 8.250 nan 0.000 0.442 364 E N 1.388 121.552 120.200 -0.061 0.000 2.015 364 E HA -0.195 4.188 4.350 0.055 0.000 0.191 364 E C 1.820 178.384 176.600 -0.061 0.000 0.991 364 E CA 1.658 58.027 56.400 -0.052 0.000 0.802 364 E CB -0.107 29.556 29.700 -0.062 0.000 0.759 364 E HN 0.228 nan 8.360 nan 0.000 0.447 365 K N 0.201 120.544 120.400 -0.097 0.000 2.218 365 K HA -0.207 4.146 4.320 0.055 0.000 0.205 365 K C 1.544 178.122 176.600 -0.037 0.000 1.046 365 K CA 1.687 57.920 56.287 -0.090 0.000 0.933 365 K CB -0.077 32.326 32.500 -0.162 0.000 0.728 365 K HN 0.187 nan 8.250 nan 0.000 0.454 366 E N -0.316 119.870 120.200 -0.023 0.000 2.478 366 E HA -0.009 4.374 4.350 0.055 0.000 0.194 366 E C 1.595 178.191 176.600 -0.007 0.000 1.045 366 E CA 0.154 56.550 56.400 -0.005 0.000 0.868 366 E CB 0.385 30.081 29.700 -0.007 0.000 0.885 366 E HN 0.244 nan 8.360 nan 0.000 0.505 367 S N 0.711 116.403 115.700 -0.013 0.000 2.359 367 S HA -0.103 4.400 4.470 0.055 0.000 0.224 367 S C 0.883 175.481 174.600 -0.003 0.000 1.035 367 S CA 1.307 59.503 58.200 -0.006 0.000 1.018 367 S CB 0.075 63.269 63.200 -0.009 0.000 0.876 367 S HN 0.141 nan 8.310 nan 0.000 0.448 368 K N 0.000 120.396 120.400 -0.007 0.000 2.780 368 K HA 0.000 4.353 4.320 0.055 0.000 0.191 368 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 368 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 368 K HN 0.000 nan 8.250 nan 0.000 0.543